1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid

C14H16N2O3 — CID 107926584

IUPAC1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2ccc(C)cc2C#N)C1
InChIInChI=1S/C14H16N2O3/c1-9-3-4-12(10(5-9)7-15)16-8-11(19-2)6-13(16)14(17)18/h3-5,11,13H,6,8H2,1-2H3,(H,17,18)
InChIKeyBABGQKMYNIOXMH-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.54
Rot. Bonds3

About 1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 107926584) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID107926584
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2ccc(C)cc2C#N)C1
InChIInChI=1S/C14H16N2O3/c1-9-3-4-12(10(5-9)7-15)16-8-11(19-2)6-13(16)14(17)18/h3-5,11,13H,6,8H2,1-2H3,(H,17,18)
InChIKeyBABGQKMYNIOXMH-UHFFFAOYSA-N
XLogP1.54
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-carbamoyl-5-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 62308087
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 64588741
1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 107926579
methyl 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylate
CID 107927702
1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 103591112
1-(2-hydroxy-4-methylbenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24690196
1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927925
4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid
CID 43453291

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 107926584) is 1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(c2ccc(C)cc2C#N)C1.
What is the InChIKey of 1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is BABGQKMYNIOXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-3-4-12(10(5-9)7-15)16-8-11(19-2)6-13(16)14(17)18/h3-5,11,13H,6,8H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107926584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).