1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

C15H16N2O4 — CID 167962167

IUPAC1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H16N2O4/c1-21-10-15(14(19)20)7-2-8-17(15)13(18)12-5-3-11(9-16)4-6-12/h3-6H,2,7-8,10H2,1H3,(H,19,20)
InChIKeyWONGEQYNNKWQCY-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.26
Rot. Bonds4

About 1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 167962167) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID167962167
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H16N2O4/c1-21-10-15(14(19)20)7-2-8-17(15)13(18)12-5-3-11(9-16)4-6-12/h3-6H,2,7-8,10H2,1H3,(H,19,20)
InChIKeyWONGEQYNNKWQCY-UHFFFAOYSA-N
XLogP1.26
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (CID 167962167) is 1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is COCC1(C(=O)O)CCCN1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WONGEQYNNKWQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-21-10-15(14(19)20)7-2-8-17(15)13(18)12-5-3-11(9-16)4-6-12/h3-6H,2,7-8,10H2,1H3,(H,19,20).
What are the key properties of 1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167962167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).