1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C14H16N2O3 — CID 106792477

IUPAC1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(CN2CCCC2C(=O)O)ccc1C#N
InChIInChI=1S/C14H16N2O3/c1-19-13-7-10(4-5-11(13)8-15)9-16-6-2-3-12(16)14(17)18/h4-5,7,12H,2-3,6,9H2,1H3,(H,17,18)
InChIKeyYFTAGMZMTNJZJV-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.62
Rot. Bonds4

About 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 106792477) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID106792477
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(CN2CCCC2C(=O)O)ccc1C#N
InChIInChI=1S/C14H16N2O3/c1-19-13-7-10(4-5-11(13)8-15)9-16-6-2-3-12(16)14(17)18/h4-5,7,12H,2-3,6,9H2,1H3,(H,17,18)
InChIKeyYFTAGMZMTNJZJV-UHFFFAOYSA-N
XLogP1.62
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid
CID 106792559
2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 106789234
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 65344470
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid
CID 134305021
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 122040520

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 106792477) is 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cc(CN2CCCC2C(=O)O)ccc1C#N.
What is the InChIKey of 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YFTAGMZMTNJZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-13-7-10(4-5-11(13)8-15)9-16-6-2-3-12(16)14(17)18/h4-5,7,12H,2-3,6,9H2,1H3,(H,17,18).
What are the key properties of 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106792477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).