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

C15H17ClFNO3 — CID 68549067

IUPAC6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCOCC12CN(C(=O)O)CCC1(c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C15H17ClFNO3/c1-21-9-14-7-15(14,4-5-18(8-14)13(19)20)10-2-3-12(17)11(16)6-10/h2-3,6H,4-5,7-9H2,1H3,(H,19,20)
InChIKeyVKYBXLMSDIFACL-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.14
Rot. Bonds3

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

6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 68549067) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID68549067
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCOCC12CN(C(=O)O)CCC1(c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C15H17ClFNO3/c1-21-9-14-7-15(14,4-5-18(8-14)13(19)20)10-2-3-12(17)11(16)6-10/h2-3,6H,4-5,7-9H2,1H3,(H,19,20)
InChIKeyVKYBXLMSDIFACL-UHFFFAOYSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 68549067) is 6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is COCC12CN(C(=O)O)CCC1(c1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is VKYBXLMSDIFACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-21-9-14-7-15(14,4-5-18(8-14)13(19)20)10-2-3-12(17)11(16)6-10/h2-3,6H,4-5,7-9H2,1H3,(H,19,20).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 313.76 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 68549067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).