(6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

C16H16ClFO3 — CID 67718713

IUPAC(6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC[C@]1(C(=O)O)C2CC(Cc3ccc(F)c(Cl)c3)C(=O)C21
InChIInChI=1S/C16H16ClFO3/c1-2-16(15(20)21)10-7-9(14(19)13(10)16)5-8-3-4-12(18)11(17)6-8/h3-4,6,9-10,13H,2,5,7H2,1H3,(H,20,21)/t9?,10?,13?,16-/m0/s1
InChIKeySGTKBMTXDNWBKZ-CPZFYRJVSA-N
MW310.75 g/mol
LogP3.34
Rot. Bonds4

About (6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

(6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 67718713) has the molecular formula C16H16ClFO3 and a molecular weight of 310.75 g/mol. Its IUPAC name is (6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID67718713
Molecular FormulaC16H16ClFO3
Molecular Weight310.75 g/mol
Exact Mass310.08
IUPAC Name(6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC[C@]1(C(=O)O)C2CC(Cc3ccc(F)c(Cl)c3)C(=O)C21
InChIInChI=1S/C16H16ClFO3/c1-2-16(15(20)21)10-7-9(14(19)13(10)16)5-8-3-4-12(18)11(17)6-8/h3-4,6,9-10,13H,2,5,7H2,1H3,(H,20,21)/t9?,10?,13?,16-/m0/s1
InChIKeySGTKBMTXDNWBKZ-CPZFYRJVSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (CID 67718713) is (6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is CC[C@]1(C(=O)O)C2CC(Cc3ccc(F)c(Cl)c3)C(=O)C21.
What is the InChIKey of (6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is SGTKBMTXDNWBKZ-CPZFYRJVSA-N. The full InChI is InChI=1S/C16H16ClFO3/c1-2-16(15(20)21)10-7-9(14(19)13(10)16)5-8-3-4-12(18)11(17)6-8/h3-4,6,9-10,13H,2,5,7H2,1H3,(H,20,21)/t9?,10?,13?,16-/m0/s1.
What are the key properties of (6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
(6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 310.75 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 67718713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).