1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid

C14H14N2O3 — CID 18925481

IUPAC1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H14N2O3/c1-14(13(18)19)7-2-8-16(14)12(17)11-5-3-10(9-15)4-6-11/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyNLBMXOHJIBQYSX-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.64
Rot. Bonds2

About 1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid

1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 18925481) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID18925481
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H14N2O3/c1-14(13(18)19)7-2-8-16(14)12(17)11-5-3-10(9-15)4-6-11/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyNLBMXOHJIBQYSX-UHFFFAOYSA-N
XLogP1.64
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid (CID 18925481) is 1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NLBMXOHJIBQYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-14(13(18)19)7-2-8-16(14)12(17)11-5-3-10(9-15)4-6-11/h3-6H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18925481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).