1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;oxalic acid

2.1.2 InChI

InChI=1S/C19H19N3O2.C2H2O4/c1-14(21-19(23)24-13-15-8-4-2-5-9-15)18-20-12-17(22-18)16-10-6-3-7-11-16;3-1(4)2(5)6/h2-12,14H,13H2,1H3,(H,20,22)(H,21,23);(H,3,4)(H,5,6)/t14-;/m0./s1

2.1.3 InChI Key

FQGDDZNJNSCGDB-UQKRIMTDSA-N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. (none)

2.2.2 Depositor-Supplied Synonyms

1. 1993394-57-2

2. Benzyl (s)-(1-(4-phenyl-1h-imidazol-2-yl)ethyl)carbamate Oxalate

3. Benzyl N-[(1s)-1-(5-phenyl-1h-imidazol-2-yl)ethyl]carbamate;oxalic Acid

4. Cs-m3696

5. Mfcd30738032

6. Akos037650654

7. Cs-15133

8. Benzyl(s)-(1-(4-phenyl-1h-imidazol-2-yl)ethyl)carbamateoxalate

2.3 Create Date

2017-04-28

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁N₃O₆
Molecular Weight	411.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	142
Heavy Atom Count	30
Formal Charge	0
Complexity	464
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 1993394-57-2

CAS 1993394-57-2

CHEMISTRY

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