1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid

C12H14ClNO2 — CID 65071836

IUPAC1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
SMILESCC(c1cccc(Cl)c1)N1CC(C(=O)O)C1
InChIInChI=1S/C12H14ClNO2/c1-8(9-3-2-4-11(13)5-9)14-6-10(7-14)12(15)16/h2-5,8,10H,6-7H2,1H3,(H,15,16)
InChIKeyZPYOVXJQHRWCBE-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.42
Rot. Bonds3

About 1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid

1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid (PubChem CID 65071836) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
PubChem CID65071836
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
SMILESCC(c1cccc(Cl)c1)N1CC(C(=O)O)C1
InChIInChI=1S/C12H14ClNO2/c1-8(9-3-2-4-11(13)5-9)14-6-10(7-14)12(15)16/h2-5,8,10H,6-7H2,1H3,(H,15,16)
InChIKeyZPYOVXJQHRWCBE-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid
CID 122120999
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid
CID 59451855
1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid
CID 65071734
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608
1-[(2R)-2-(3-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 125134350
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118112
1-[(3-chlorophenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4254480
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 65066590
(3R)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905419

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid (CID 65071836) is 1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid is CC(c1cccc(Cl)c1)N1CC(C(=O)O)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid?
The InChIKey is ZPYOVXJQHRWCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8(9-3-2-4-11(13)5-9)14-6-10(7-14)12(15)16/h2-5,8,10H,6-7H2,1H3,(H,15,16).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid?
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65071836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).