1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-amino-4-(difluoromethylidene)cyclopentene-1-carboxylic acid

2.1.2 InChI

InChI=1S/C7H7F2NO2/c8-6(9)4-1-3(7(11)12)2-5(4)10/h2,5H,1,10H2,(H,11,12)/t5-/m0/s1

2.1.3 InChI Key

FBLNZOCTNRXJQD-YFKPBYRVSA-N

2.2 Other Identifiers

2.2.1 UNII

V3796LJK8G

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Kt-ii-115

2. Chembl4746439

3. Schembl18717800

4. Kt-ii 115

5. Fblnzoctnrxjqd-yfkpbyrvsa-n

6. Ov329

7. Bdbm50561618

8. Ex-a13983

9. Nsc793877

10. Ov-329

11. Nsc-793877

12. (3s)-3-amino-4-(difluoromethylidene)cyclopentene-1-carboxylic Acid

13. (3s)-3-amino-4-(difluoromethylene)-1-cyclopentene-1-carboxylic Acid

14. (s)-3-amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic Acid

15. 1-cyclopentene-1-carboxylic Acid, 3-amino-4-(difluoromethylene)-, (3s)-

16. 2093928-28-8

2.4 Create Date

2017-04-22

3 Chemical and Physical Properties

Molecular Formula	C₇H₇F₂NO₂
Molecular Weight	175.13 g/mol
XLogP3	-2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	63.3
Heavy Atom Count	12
Formal Charge	0
Complexity	279
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	1

V3796Ljk8G