CAS 877674-77-6

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Also known as: 877674-77-6, (z)-(s)-7-chloro-2-(2,2-dimethyl-cyclopropanecarboxamido)-2-heptenoic acid, 166037-21-4, (s,z)-7-chloro-2-(2,2-dimethylcyclopropanecarboxamido)hept-2-enoic acid, (z)-7-chloro-2-[[(1s)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid, (2z)?-7-?chloro-?2-?[[[(1s)?-?2,?2-?dimethylcyclopropyl]?carbonyl]?amino]?-?2-?heptenoic acid

Molecular Formula

C₁₃H₂₀ClNO₃

Molecular Weight

273.75 g/mol

InChI Key

OTSSACCOAAGLRY-WPVMNKCKSA-N

1 2D Structure

CAS 877674-77-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid

2.1.2 InChI

InChI=1S/C13H20ClNO3/c1-13(2)8-9(13)11(16)15-10(12(17)18)6-4-3-5-7-14/h6,9H,3-5,7-8H2,1-2H3,(H,15,16)(H,17,18)/b10-6-/t9-/m1/s1

2.1.3 InChI Key

OTSSACCOAAGLRY-WPVMNKCKSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 877674-77-6

2. (z)-(s)-7-chloro-2-(2,2-dimethyl-cyclopropanecarboxamido)-2-heptenoic Acid

3. 166037-21-4

4. (s,z)-7-chloro-2-(2,2-dimethylcyclopropanecarboxamido)hept-2-enoic Acid

5. (z)-7-chloro-2-[[(1s)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic Acid

6. (2z)?-7-?chloro-?2-?[[[(1s)?-?2,?2-?dimethylcyclopropyl]?carbonyl]?amino]?-?2-?heptenoic Acid

7. Schembl278792

8. (2z)-7-chloro-2-[[[(1s)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic Acid

9. 7-chloro-2-((((1s)-2,2-dimethylcyclopropyl)carbonyl)amino)-2-heptenoic Acid

10. Dtxsid401133662

11. Akos015904234

12. Db-300146

13. (s,z)-7-chloro-2-(2,2-dimethylcyclopropane-1-carboxamido)hept-2-enoic Acid

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₀ClNO₃
Molecular Weight	273.75 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	66.4
Heavy Atom Count	18
Formal Charge	0
Complexity	363
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1