(3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C7H11NO2 — CID 74892400

IUPAC(3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(O)[C@H]1NC2CCC1C2
InChIInChI=1S/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)/t4?,5?,6-/m0/s1
InChIKeyBMVVXSIHLQYXJJ-WRVKLSGPSA-N
MW141.17 g/mol
LogP0.21
Rot. Bonds1

About (3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 74892400) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID74892400
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(O)[C@H]1NC2CCC1C2
InChIInChI=1S/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)/t4?,5?,6-/m0/s1
InChIKeyBMVVXSIHLQYXJJ-WRVKLSGPSA-N
XLogP0.21
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 ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 74892400) is (3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is O=C(O)[C@H]1NC2CCC1C2.
What is the InChIKey of (3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is BMVVXSIHLQYXJJ-WRVKLSGPSA-N. The full InChI is InChI=1S/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)/t4?,5?,6-/m0/s1.
What are the key properties of (3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 141.17 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 74892400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).