N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide

C13H23N3O2 — CID 123340690

IUPACN-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide
SMILESC=CC(=O)NC1CNC(C(=O)NC(CC)CC)C1
InChIInChI=1S/C13H23N3O2/c1-4-9(5-2)16-13(18)11-7-10(8-14-11)15-12(17)6-3/h6,9-11,14H,3-5,7-8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyOQPKYWYBASBRAY-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.32
Rot. Bonds6

About N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide

N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide (PubChem CID 123340690) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide
PubChem CID123340690
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide
SMILESC=CC(=O)NC1CNC(C(=O)NC(CC)CC)C1
InChIInChI=1S/C13H23N3O2/c1-4-9(5-2)16-13(18)11-7-10(8-14-11)15-12(17)6-3/h6,9-11,14H,3-5,7-8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyOQPKYWYBASBRAY-UHFFFAOYSA-N
XLogP0.32
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide (CID 123340690) is N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide is C=CC(=O)NC1CNC(C(=O)NC(CC)CC)C1.
What is the InChIKey of N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide?
The InChIKey is OQPKYWYBASBRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-9(5-2)16-13(18)11-7-10(8-14-11)15-12(17)6-3/h6,9-11,14H,3-5,7-8H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide?
N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide has a molecular weight of 253.35 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-4-(prop-2-enoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123340690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).