1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C15H17N3O3 — CID 43441928

IUPAC1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESN#CCN(C(=O)CN1CCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17N3O3/c16-8-10-18(12-5-2-1-3-6-12)14(19)11-17-9-4-7-13(17)15(20)21/h1-3,5-6,13H,4,7,9-11H2,(H,20,21)
InChIKeyXWACSHCEEZVFJW-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.09
Rot. Bonds5

About 1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 43441928) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID43441928
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESN#CCN(C(=O)CN1CCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17N3O3/c16-8-10-18(12-5-2-1-3-6-12)14(19)11-17-9-4-7-13(17)15(20)21/h1-3,5-6,13H,4,7,9-11H2,(H,20,21)
InChIKeyXWACSHCEEZVFJW-UHFFFAOYSA-N
XLogP1.09
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-N-(cyanomethyl)-N-phenylacetamide
CID 102984942
N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
CID 106672579
1-[2-(N-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441165
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441954
2-(2-benzylpyrrolidin-1-yl)-N-(2-cyanoethyl)-N-phenylacetamide
CID 47019444
2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616094
N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide
CID 51728114
(2R)-1-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 119913957
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide
CID 66211056
N-(cyanomethyl)-N-phenylcyclohexanecarboxamide
CID 82130138
N-(cyanomethyl)-2-[cyclobutyl(2-hydroxyethyl)amino]-N-phenylacetamide
CID 102870235
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 7958845

Frequently Asked Questions

What is the IUPAC name of 1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 43441928) is 1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is N#CCN(C(=O)CN1CCCC1C(=O)O)c1ccccc1.
What is the InChIKey of 1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XWACSHCEEZVFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-8-10-18(12-5-2-1-3-6-12)14(19)11-17-9-4-7-13(17)15(20)21/h1-3,5-6,13H,4,7,9-11H2,(H,20,21).
What are the key properties of 1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43441928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).