CAS 116574-09-5

1 2D Structure

CAS 116574-09-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1-benzhydrylazetidin-3-yl) 3-amino-3-iminopropanoate

2.1.2 InChI

InChI=1S/C19H21N3O2/c20-17(21)11-18(23)24-16-12-22(13-16)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H3,20,21)

2.1.3 InChI Key

QNBUHYPZICYGBI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)CC(=N)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 116574-09-5

2. (1-benzhydrylazetidin-3-yl) 3-amino-3-iminopropanoate

3. (1-benzhydrylazetidin-3-yl) 3-amino-3-imino-propanoate

4. 3-amino-3-iminopropanoic Acid 1-(diphenylmethyl)-3-azetidinyl Ester

5. 1-benzhydrylazetidin-3-yl-3-amino-3-iminopropanoate

6. Propanoic Acid, 3-amino-3-imino,1-(diphenylmethyl)-3-azetidinyl Ester

7. Propanoic Acid, 3-amino-3-imino-, 1-(diphenylmethyl)-3-azetidinyl Ester

8. 1-benzhydrylazetidin-3-yl3-amino-3-iminopropanoate

9. Schembl7271770

10. Dtxsid50438713

11. 3-amino-3-iminopropanoic Acid-1-(diphenylmethyl)-3-azetidinyl Ester

12. Sb51498

13. Cs-0183201

14. A893558

15. 1-(diphenylmethyl)azetidin-3-yl 3-amino-3-iminopropanoate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₁N₃O₂
Molecular Weight	323.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	79.4
Heavy Atom Count	24
Formal Charge	0
Complexity	418
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 116574-09-5 manufacturers and suppliers on PharmaCompass