2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid

C14H16N2O3 — CID 65341123

IUPAC2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
SMILESCOc1ccc(CN2CC(CC(=O)O)C2)cc1C#N
InChIInChI=1S/C14H16N2O3/c1-19-13-3-2-10(4-12(13)6-15)7-16-8-11(9-16)5-14(17)18/h2-4,11H,5,7-9H2,1H3,(H,17,18)
InChIKeyJSGOFIWFITZBKI-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.47
Rot. Bonds5

About 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid

2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid (PubChem CID 65341123) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
PubChem CID65341123
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
SMILESCOc1ccc(CN2CC(CC(=O)O)C2)cc1C#N
InChIInChI=1S/C14H16N2O3/c1-19-13-3-2-10(4-12(13)6-15)7-16-8-11(9-16)5-14(17)18/h2-4,11H,5,7-9H2,1H3,(H,17,18)
InChIKeyJSGOFIWFITZBKI-UHFFFAOYSA-N
XLogP1.47
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229
(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128982960
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
(3S,4S)-1-[(4-cyano-3-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 167899922
2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 106792610

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid (CID 65341123) is 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid is COc1ccc(CN2CC(CC(=O)O)C2)cc1C#N.
What is the InChIKey of 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid?
The InChIKey is JSGOFIWFITZBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-13-3-2-10(4-12(13)6-15)7-16-8-11(9-16)5-14(17)18/h2-4,11H,5,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid?
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 65341123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).