6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C14H15ClFNO3 — CID 68548904

IUPAC6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CCC2(c3ccc(F)c(Cl)c3)CC2(CO)C1
InChIInChI=1S/C14H15ClFNO3/c15-10-5-9(1-2-11(10)16)14-3-4-17(12(19)20)7-13(14,6-14)8-18/h1-2,5,18H,3-4,6-8H2,(H,19,20)
InChIKeyXYSVXIRGNCQCPG-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.48
Rot. Bonds2

About 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 68548904) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID68548904
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CCC2(c3ccc(F)c(Cl)c3)CC2(CO)C1
InChIInChI=1S/C14H15ClFNO3/c15-10-5-9(1-2-11(10)16)14-3-4-17(12(19)20)7-13(14,6-14)8-18/h1-2,5,18H,3-4,6-8H2,(H,19,20)
InChIKeyXYSVXIRGNCQCPG-UHFFFAOYSA-N
XLogP2.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 68548904) is 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)N1CCC2(c3ccc(F)c(Cl)c3)CC2(CO)C1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is XYSVXIRGNCQCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c15-10-5-9(1-2-11(10)16)14-3-4-17(12(19)20)7-13(14,6-14)8-18/h1-2,5,18H,3-4,6-8H2,(H,19,20).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 299.73 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 68548904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).