(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride

C7H12ClNO2 — CID 20849996

IUPAC(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C7H11NO2.ClH/c9-7(10)6-4-1-2-5(3-4)8-6;/h4-6,8H,1-3H2,(H,9,10);1H/t4-,5+,6-;/m0./s1
InChIKeyWUKAJPOKLIRLLD-YAFCINRGSA-N
MW177.63 g/mol
LogP0.63
Rot. Bonds1

About (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride

(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride (PubChem CID 20849996) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride
PubChem CID20849996
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C7H11NO2.ClH/c9-7(10)6-4-1-2-5(3-4)8-6;/h4-6,8H,1-3H2,(H,9,10);1H/t4-,5+,6-;/m0./s1
InChIKeyWUKAJPOKLIRLLD-YAFCINRGSA-N
XLogP0.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride?
The IUPAC name of (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride (CID 20849996) is (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride?
The canonical SMILES for (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride?
The InChIKey is WUKAJPOKLIRLLD-YAFCINRGSA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c9-7(10)6-4-1-2-5(3-4)8-6;/h4-6,8H,1-3H2,(H,9,10);1H/t4-,5+,6-;/m0./s1.
What are the key properties of (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride?
(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 20849996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).