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

C15H18N2O3 — CID 116684229

IUPAC2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
SMILESCOc1ccc(CN2CC(C(C)C(=O)O)C2)cc1C#N
InChIInChI=1S/C15H18N2O3/c1-10(15(18)19)13-8-17(9-13)7-11-3-4-14(20-2)12(5-11)6-16/h3-5,10,13H,7-9H2,1-2H3,(H,18,19)
InChIKeyLTNLIPQPMHQZFE-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.72
Rot. Bonds5

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

2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid (PubChem CID 116684229) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
PubChem CID116684229
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
SMILESCOc1ccc(CN2CC(C(C)C(=O)O)C2)cc1C#N
InChIInChI=1S/C15H18N2O3/c1-10(15(18)19)13-8-17(9-13)7-11-3-4-14(20-2)12(5-11)6-16/h3-5,10,13H,7-9H2,1-2H3,(H,18,19)
InChIKeyLTNLIPQPMHQZFE-UHFFFAOYSA-N
XLogP1.72
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
(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-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
(3S,4S)-1-[(4-cyano-3-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 167899922
2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684643
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 65341117
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile
CID 79096075
2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 84589683

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid (CID 116684229) is 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid is COc1ccc(CN2CC(C(C)C(=O)O)C2)cc1C#N.
What is the InChIKey of 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid?
The InChIKey is LTNLIPQPMHQZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(15(18)19)13-8-17(9-13)7-11-3-4-14(20-2)12(5-11)6-16/h3-5,10,13H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid?
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.72, 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]propanoic acid is sourced from PubChem (CID 116684229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).