1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one

C11H19NO2 — CID 10703078

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
SMILESC=CC(C)CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C11H19NO2/c1-3-9(2)7-11(14)12-6-4-5-10(12)8-13/h3,9-10,13H,1,4-8H2,2H3/t9?,10-/m0/s1
InChIKeySSHLJPWCCDRPMC-AXDSSHIGSA-N
MW197.28 g/mol
LogP1.18
Rot. Bonds4

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one (PubChem CID 10703078) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
PubChem CID10703078
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
SMILESC=CC(C)CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C11H19NO2/c1-3-9(2)7-11(14)12-6-4-5-10(12)8-13/h3,9-10,13H,1,4-8H2,2H3/t9?,10-/m0/s1
InChIKeySSHLJPWCCDRPMC-AXDSSHIGSA-N
XLogP1.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one 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 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one (CID 10703078) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one is C=CC(C)CC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
The InChIKey is SSHLJPWCCDRPMC-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-9(2)7-11(14)12-6-4-5-10(12)8-13/h3,9-10,13H,1,4-8H2,2H3/t9?,10-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one is sourced from PubChem (CID 10703078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).