(1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid

C7H9F2NO2 — CID 129321000

IUPAC(1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(O)[C@@]12CNCC[C@@H]1C2(F)F
InChIInChI=1S/C7H9F2NO2/c8-7(9)4-1-2-10-3-6(4,7)5(11)12/h4,10H,1-3H2,(H,11,12)/t4-,6+/m0/s1
InChIKeyKDEVMRTZDXRCGX-UJURSFKZSA-N
MW177.15 g/mol
LogP0.32
Rot. Bonds1

About (1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid

(1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 129321000) has the molecular formula C7H9F2NO2 and a molecular weight of 177.15 g/mol. Its IUPAC name is (1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID129321000
Molecular FormulaC7H9F2NO2
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Name(1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(O)[C@@]12CNCC[C@@H]1C2(F)F
InChIInChI=1S/C7H9F2NO2/c8-7(9)4-1-2-10-3-6(4,7)5(11)12/h4,10H,1-3H2,(H,11,12)/t4-,6+/m0/s1
InChIKeyKDEVMRTZDXRCGX-UJURSFKZSA-N
XLogP0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of (1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 129321000) is (1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for (1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid is O=C(O)[C@@]12CNCC[C@@H]1C2(F)F.
What is the InChIKey of (1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is KDEVMRTZDXRCGX-UJURSFKZSA-N. The full InChI is InChI=1S/C7H9F2NO2/c8-7(9)4-1-2-10-3-6(4,7)5(11)12/h4,10H,1-3H2,(H,11,12)/t4-,6+/m0/s1.
What are the key properties of (1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
(1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 177.15 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 129321000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).