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

C7H11NO2 — CID 39872438

IUPAC(1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(O)[C@@]12CNCC[C@@H]1C2
InChIInChI=1S/C7H11NO2/c9-6(10)7-3-5(7)1-2-8-4-7/h5,8H,1-4H2,(H,9,10)/t5-,7+/m1/s1
InChIKeyPLUWVUSFPGLDMG-VDTYLAMSSA-N
MW141.17 g/mol
LogP0.07
Rot. Bonds1

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

(1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 39872438) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID39872438
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(O)[C@@]12CNCC[C@@H]1C2
InChIInChI=1S/C7H11NO2/c9-6(10)7-3-5(7)1-2-8-4-7/h5,8H,1-4H2,(H,9,10)/t5-,7+/m1/s1
InChIKeyPLUWVUSFPGLDMG-VDTYLAMSSA-N
XLogP0.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of (1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 39872438) is (1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for (1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid is O=C(O)[C@@]12CNCC[C@@H]1C2.
What is the InChIKey of (1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is PLUWVUSFPGLDMG-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H11NO2/c9-6(10)7-3-5(7)1-2-8-4-7/h5,8H,1-4H2,(H,9,10)/t5-,7+/m1/s1.
What are the key properties of (1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
(1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 141.17 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 39872438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).