Surecn2062622

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Also known as: 1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(1r)-1-hydroxyethyl]-4-methyl-3,7-dioxo-, (4-nitrophenyl)methyl ester, (4r,5r,6s)-, 104873-15-6, Schembl2062622, P-nitrobenzyl (1r,5r,6s)-6-[1(r)-hydroxyethyl]-1-methyl-2-oxocarbapenam-3-carboxylate, (1r, 5r, 6s)-6-[(1r)-1-hydroxyethyl]-1-methyl-2- oxocarbapenam-3-carboxylic acid 4-nitrobenzyl ester, (1r, 5r, 6s)-6-[(1r)-1-hydroxyethyl]-1-methyl-2-oxo-carbapenam-3-carboxylic acid 4-nitrobenzyl ester

Molecular Formula

C₁₇H₁₈N₂O₇

Molecular Weight

362.3 g/mol

InChI Key

GUGYCHHWTVUBLV-MSECNUKYSA-N

1 2D Structure

Surecn2062622

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

2.1.2 InChI

InChI=1S/C17H18N2O7/c1-8-13-12(9(2)20)16(22)18(13)14(15(8)21)17(23)26-7-10-3-5-11(6-4-10)19(24)25/h3-6,8-9,12-14,20H,7H2,1-2H3/t8-,9-,12-,13-,14?/m1/s1

2.1.3 InChI Key

GUGYCHHWTVUBLV-MSECNUKYSA-N

2.1.4 Canonical SMILES

CC1C2C(C(=O)N2C(C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(C)O

2.1.5 Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])[C@@H](C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1-azabicyclo[3.2.0]heptane-2-carboxylic Acid, 6-[(1r)-1-hydroxyethyl]-4-methyl-3,7-dioxo-, (4-nitrophenyl)methyl Ester, (4r,5r,6s)-

2. 104873-15-6

3. Schembl2062622

4. P-nitrobenzyl (1r,5r,6s)-6-[1(r)-hydroxyethyl]-1-methyl-2-oxocarbapenam-3-carboxylate

5. (1r, 5r, 6s)-6-[(1r)-1-hydroxyethyl]-1-methyl-2- Oxocarbapenam-3-carboxylic Acid 4-nitrobenzyl Ester

6. (1r, 5r, 6s)-6-[(1r)-1-hydroxyethyl]-1-methyl-2-oxo-carbapenam-3-carboxylic Acid 4-nitrobenzyl Ester

7. (1r, 5r, 6s)-6-[(1r)-1-hydroxyethyl]-1-methyl-2-oxocarbapenam-3-carboxylic Acid 4-nitrobenzyl Ester

8. (4r,5beta)-3,7-dioxo-4alpha-methyl-6beta-[(r)-1-hydroxyethyl]-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid 4-nitrobenzyl Ester

9. 4-nitro-benzyl (1r,5r,6s)-6-[(1r)-1-hydroxyethyl]-1-methyl-2-oxo-1-carbapenam-3-carboxylate

10. 4-nitrobenzyl (1r, 5r, 6s)-6-[(1r)-1-hydroxyethyl]-1-methyl-2-oxo-1-carbapenam-3-carboxylate

11. 4-nitrobenzyl (1r, 5r, 6s)-6[(1r)-1-hydroxyethyl]-1-methyl-2-oxo-1-carbapenam-3-carboxylate

12. 4-nitrobenzyl (1r,5r,6s)-6-[(1r)-1-hydroxyethyl]-1-methyl-2-oxo-1-carbapenam-3-carboxylate

13. 4-nitrobenzyl (4r, 5r, 6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-3, 7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

14. 4-nitrobenzyl (4r,5r,6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]-heptane-2-carboxylate

15. 4-nitrobenzyl (4r,5r,6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

16. P-nitrobenzyl (1r,5r,6s)-6-[(1r)-1-hydroxyethyl]-1-methyl-2-oxo-1-carbapenam-3-carboxylate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈N₂O₇
Molecular Weight	362.3 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	362.11140092 g/mol
Monoisotopic Mass	362.11140092 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	623
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1