1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid

C12H14ClNO2 — CID 122046736

IUPAC1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
SMILESCc1cc(Cl)cc(CN2CC(C(=O)O)C2)c1
InChIInChI=1S/C12H14ClNO2/c1-8-2-9(4-11(13)3-8)5-14-6-10(7-14)12(15)16/h2-4,10H,5-7H2,1H3,(H,15,16)
InChIKeyYBSNTAPYVAVTEF-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.16
Rot. Bonds3

About 1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid

1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 122046736) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID122046736
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid
SMILESCc1cc(Cl)cc(CN2CC(C(=O)O)C2)c1
InChIInChI=1S/C12H14ClNO2/c1-8-2-9(4-11(13)3-8)5-14-6-10(7-14)12(15)16/h2-4,10H,5-7H2,1H3,(H,15,16)
InChIKeyYBSNTAPYVAVTEF-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid
CID 122046748
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036514
1-[(4-prop-1-en-2-ylphenyl)methyl]azetidine-3-carboxylic acid
CID 89076293
2-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68846400
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885
1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid
CID 166938658
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid (CID 122046736) is 1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid is Cc1cc(Cl)cc(CN2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is YBSNTAPYVAVTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-2-9(4-11(13)3-8)5-14-6-10(7-14)12(15)16/h2-4,10H,5-7H2,1H3,(H,15,16).
What are the key properties of 1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid?
1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-methylphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122046736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).