2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid

C14H18ClNO2 — CID 106865351

IUPAC2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid
SMILESCc1ccc(CN2CC(C(C)C(=O)O)C2)c(Cl)c1
InChIInChI=1S/C14H18ClNO2/c1-9-3-4-11(13(15)5-9)6-16-7-12(8-16)10(2)14(17)18/h3-5,10,12H,6-8H2,1-2H3,(H,17,18)
InChIKeyGVKFSWAKJWODIS-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.80
Rot. Bonds4

About 2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid

2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid (PubChem CID 106865351) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid
PubChem CID106865351
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid
SMILESCc1ccc(CN2CC(C(C)C(=O)O)C2)c(Cl)c1
InChIInChI=1S/C14H18ClNO2/c1-9-3-4-11(13(15)5-9)6-16-7-12(8-16)10(2)14(17)18/h3-5,10,12H,6-8H2,1-2H3,(H,17,18)
InChIKeyGVKFSWAKJWODIS-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684546
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-3-yl]ethanol
CID 106869306
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 106865235
2-[4-[(2-chloro-4-methylphenyl)methyl]morpholin-2-yl]acetic acid
CID 106865290
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106864502
2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683929
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 168688256
2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid
CID 116683956
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
2-[1-[2-(3-methylphenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116684269
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid (CID 106865351) is 2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid is Cc1ccc(CN2CC(C(C)C(=O)O)C2)c(Cl)c1.
What is the InChIKey of 2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid?
The InChIKey is GVKFSWAKJWODIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-9-3-4-11(13(15)5-9)6-16-7-12(8-16)10(2)14(17)18/h3-5,10,12H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid?
2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid has a molecular weight of 267.76 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 106865351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).