(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

C6H9NO2 — CID 91197222

IUPAC(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESO=C(O)[C@H]1NC2CC1C2
InChIInChI=1S/C6H9NO2/c8-6(9)5-3-1-4(2-3)7-5/h3-5,7H,1-2H2,(H,8,9)/t3?,4?,5-/m0/s1
InChIKeyYGOZJCRQJHXVJY-YCXLAJEKSA-N
MW127.14 g/mol
LogP-0.18
Rot. Bonds1

About (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (PubChem CID 91197222) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
PubChem CID91197222
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESO=C(O)[C@H]1NC2CC1C2
InChIInChI=1S/C6H9NO2/c8-6(9)5-3-1-4(2-3)7-5/h3-5,7H,1-2H2,(H,8,9)/t3?,4?,5-/m0/s1
InChIKeyYGOZJCRQJHXVJY-YCXLAJEKSA-N
XLogP-0.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The IUPAC name of (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (CID 91197222) is (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The canonical SMILES for (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is O=C(O)[C@H]1NC2CC1C2.
What is the InChIKey of (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The InChIKey is YGOZJCRQJHXVJY-YCXLAJEKSA-N. The full InChI is InChI=1S/C6H9NO2/c8-6(9)5-3-1-4(2-3)7-5/h3-5,7H,1-2H2,(H,8,9)/t3?,4?,5-/m0/s1.
What are the key properties of (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid has a molecular weight of 127.14 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is sourced from PubChem (CID 91197222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).