3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H14ClNO2 — CID 117194104

IUPAC3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(N2)C1c1ccccc1Cl
InChIInChI=1S/C13H14ClNO2/c14-8-4-2-1-3-7(8)11-9-5-6-10(15-9)12(11)13(16)17/h1-4,9-12,15H,5-6H2,(H,16,17)
InChIKeyXDOXQQGIGOVYDZ-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.26
Rot. Bonds2

About 3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 117194104) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID117194104
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(N2)C1c1ccccc1Cl
InChIInChI=1S/C13H14ClNO2/c14-8-4-2-1-3-7(8)11-9-5-6-10(15-9)12(11)13(16)17/h1-4,9-12,15H,5-6H2,(H,16,17)
InChIKeyXDOXQQGIGOVYDZ-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-chlorophenyl)cyclohexane-1-carboxylic acid
CID 18597617
7-(2-chlorophenyl)bicyclo[2.2.1]heptane
CID 10262419
(2S)-3-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 70380425
6-(2-chlorophenyl)piperidine-3-carboxylic acid
CID 117168140
2-(2-chlorophenyl)piperidine-4-carboxylic acid
CID 82388189
4-(2-chlorophenyl)piperidine-3-carboxylic acid
CID 82388184
5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 126822118
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
2-(2-chlorophenyl)-5-methyl-1,2,3,3a,4,6,7,7a-octahydroimidazo[4,5-c]pyridine
CID 162695102
3-(2-chlorophenyl)piperazine-1-carboxylic acid
CID 174410576
(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile
CID 18610714

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 117194104) is 3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(N2)C1c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XDOXQQGIGOVYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-8-4-2-1-3-7(8)11-9-5-6-10(15-9)12(11)13(16)17/h1-4,9-12,15H,5-6H2,(H,16,17).
What are the key properties of 3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 251.71 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 117194104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).