1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid

C17H23NO2 — CID 122046802

IUPAC1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C17H23NO2/c19-17(20)16-11-18(12-16)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2,(H,19,20)
InChIKeyJVTFWHQPMISLPM-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.98
Rot. Bonds4

About 1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid

1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid (PubChem CID 122046802) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid
PubChem CID122046802
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C17H23NO2/c19-17(20)16-11-18(12-16)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2,(H,19,20)
InChIKeyJVTFWHQPMISLPM-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-phenylazetidin-1-yl)methyl]cyclohexan-1-ol
CID 106131728
2-[(3-phenylazetidin-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 79688831
(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid
CID 119174116
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
4-[(4-phenylcyclohexyl)methylamino]cyclohexane-1-carboxylic acid
CID 122031272
2-[(4-phenylcyclohexyl)methyl]propanedioic acid
CID 18768944
3-(cyclopropylmethyl)-8-phenyl-3-azabicyclo[3.2.1]octane
CID 90986879
benzene;cyclopropylbenzene
CID 144638417
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
(3S,4S)-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxylic acid
CID 164643865
9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 134078451
1-(cyclopropylmethyl)piperidine-3-carboxylic acid;hydrochloride
CID 53393263

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid (CID 122046802) is 1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(CC2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of 1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is JVTFWHQPMISLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-17(20)16-11-18(12-16)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2,(H,19,20).
What are the key properties of 1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid?
1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122046802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).