2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid

C13H16ClNO3 — CID 104818988

IUPAC2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
SMILESCOc1cccc(Cl)c1CN1CC(CC(=O)O)C1
InChIInChI=1S/C13H16ClNO3/c1-18-12-4-2-3-11(14)10(12)8-15-6-9(7-15)5-13(16)17/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyKYBKZKWRMPWGMS-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.26
Rot. Bonds5

About 2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid

2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid (PubChem CID 104818988) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
PubChem CID104818988
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
SMILESCOc1cccc(Cl)c1CN1CC(CC(=O)O)C1
InChIInChI=1S/C13H16ClNO3/c1-18-12-4-2-3-11(14)10(12)8-15-6-9(7-15)5-13(16)17/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyKYBKZKWRMPWGMS-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 113456615
3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 104818946
5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115884014
[1-[(2-chloro-6-methoxyphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 104816715
(3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770160
2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
N-[[1-[(2-chloro-6-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 103292689
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpiperidin-3-amine
CID 104816746
2-[1-[2-(2-methoxyanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64617921
(3S)-1-[(2,6-dichlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 100778330
(2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97160455
3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
CID 104816509

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid (CID 104818988) is 2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid is COc1cccc(Cl)c1CN1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid?
The InChIKey is KYBKZKWRMPWGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-12-4-2-3-11(14)10(12)8-15-6-9(7-15)5-13(16)17/h2-4,9H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid?
2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid has a molecular weight of 269.73 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 104818988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).