(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one

C16H31NO2 — CID 10880138

IUPAC(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one
SMILESCCCCCC[C@@H](CCC)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C16H31NO2/c1-3-5-6-7-10-14(9-4-2)16(19)17-12-8-11-15(17)13-18/h14-15,18H,3-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyHDIICYYFNQTUMQ-CABCVRRESA-N
MW269.43 g/mol
LogP3.36
Rot. Bonds9

About (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one

(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one (PubChem CID 10880138) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one
PubChem CID10880138
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one
SMILESCCCCCC[C@@H](CCC)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C16H31NO2/c1-3-5-6-7-10-14(9-4-2)16(19)17-12-8-11-15(17)13-18/h14-15,18H,3-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyHDIICYYFNQTUMQ-CABCVRRESA-N
XLogP3.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-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 (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one (CID 10880138) is (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one is CCCCCC[C@@H](CCC)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one?
The InChIKey is HDIICYYFNQTUMQ-CABCVRRESA-N. The full InChI is InChI=1S/C16H31NO2/c1-3-5-6-7-10-14(9-4-2)16(19)17-12-8-11-15(17)13-18/h14-15,18H,3-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one?
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one has a molecular weight of 269.43 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one is sourced from PubChem (CID 10880138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).