3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid

C14H16ClNO2 — CID 82363406

IUPAC3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(O)C12CC1CCN(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C14H16ClNO2/c15-12-3-1-10(2-4-12)8-16-6-5-11-7-14(11,9-16)13(17)18/h1-4,11H,5-9H2,(H,17,18)
InChIKeyPMNAXHLAUCKISI-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.64
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid

3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 82363406) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID82363406
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(O)C12CC1CCN(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C14H16ClNO2/c15-12-3-1-10(2-4-12)8-16-6-5-11-7-14(11,9-16)13(17)18/h1-4,11H,5-9H2,(H,17,18)
InChIKeyPMNAXHLAUCKISI-UHFFFAOYSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363416
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133116768
[(3aS,7aR)-5-[(4-chlorophenyl)methyl]-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methanol
CID 173262656
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363445
2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetic acid
CID 83983228
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55166742
(3aS,6aS)-2-[(4-chlorophenyl)methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 70725879

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 82363406) is 3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid is O=C(O)C12CC1CCN(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is PMNAXHLAUCKISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c15-12-3-1-10(2-4-12)8-16-6-5-11-7-14(11,9-16)13(17)18/h1-4,11H,5-9H2,(H,17,18).
What are the key properties of 3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 265.74 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 82363406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).