CAS 1345847-71-3

1 2D Structure

CAS 1345847-71-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate

2.1.2 InChI

InChI=1S/C12H12FNO3/c1-17-11(16)12(6-7-12)10(15)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,14,15)

2.1.3 InChI Key

BQEDPQDMNWOYLK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1(CC1)C(=O)NC2=CC=C(C=C2)F

2.2 Other Identifiers

2.2.1 UNII

L3H3F16H8J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1345847-71-3

2. Methyl 1-[(4-fluorophenyl)carbamoyl]cyclopropanecarboxylate

3. L3h3f16h8j

4. Methyl 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylate

5. Methyl 1-((4-fluorophenyl)carbamoyl)cyclopropane Carboxylate

6. Cyclopropanecarboxylic Acid, 1-(((4-fluorophenyl)amino)carbonyl)-, Methyl Ester

7. Unii-l3h3f16h8j

8. Schembl105727

9. Vdc84771

10. Mfcd27939981

11. Akos037648685

12. Zinc113139125

13. Bs-15196

14. Da-33376

15. Cs-0161985

16. Ft-0719568

17. J3.598.034b

18. C72370

19. Methyl1-((4-fluorophenyl)carbamoyl)cyclopropanecarboxylate

20. 1-[(4-fluorophenyl)carbamoyl]cyclopropanecarboxylic Acid Methyl Ester

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₂FNO₃
Molecular Weight	237.23 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	237.08012141 g/mol
Monoisotopic Mass	237.08012141 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	320
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

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CAS 1345847-71-3

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