2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid

C14H16N2O2 — CID 61371884

IUPAC2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cc(C#N)ccc1N1CCCC1CC(=O)O
InChIInChI=1S/C14H16N2O2/c1-10-7-11(9-15)4-5-13(10)16-6-2-3-12(16)8-14(17)18/h4-5,7,12H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyFGLNQAGYJDFHLT-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.31
Rot. Bonds3

About 2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid

2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61371884) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
PubChem CID61371884
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cc(C#N)ccc1N1CCCC1CC(=O)O
InChIInChI=1S/C14H16N2O2/c1-10-7-11(9-15)4-5-13(10)16-6-2-3-12(16)8-14(17)18/h4-5,7,12H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyFGLNQAGYJDFHLT-UHFFFAOYSA-N
XLogP2.31
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
CID 93392703
4-(2,3-dimethylpiperidin-1-yl)-3-methylbenzonitrile
CID 55040279
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 63092296
2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067951
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114484659
2-[1-(3-carbamoyl-2,6-dimethyl-4-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 81050331
2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 107792195
2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 166310442
2-[1-(4-carbamoyl-2-chlorophenyl)pyrrolidin-2-yl]acetic acid
CID 63092740

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid (CID 61371884) is 2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid is Cc1cc(C#N)ccc1N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is FGLNQAGYJDFHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-7-11(9-15)4-5-13(10)16-6-2-3-12(16)8-14(17)18/h4-5,7,12H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid?
2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 244.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).