(3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one

C13H25NO2 — CID 40517224

IUPAC(3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one
SMILESCCCCCC[C@@H]1C[C@H](C)N(CCO)C1=O
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-12-10-11(2)14(8-9-15)13(12)16/h11-12,15H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyOGJHQQJFKJKOEB-NWDGAFQWSA-N
MW227.35 g/mol
LogP2.19
Rot. Bonds7

About (3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one

(3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one (PubChem CID 40517224) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one
PubChem CID40517224
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one
SMILESCCCCCC[C@@H]1C[C@H](C)N(CCO)C1=O
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-12-10-11(2)14(8-9-15)13(12)16/h11-12,15H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyOGJHQQJFKJKOEB-NWDGAFQWSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one
CID 4978847
(3R,5R)-1-butyl-5-methyl-3-propylpyrrolidin-2-one
CID 131848123
2-pentadecylcyclopropan-1-one
CID 70874004
3-decyl-1-methylpiperidin-2-one
CID 175348950
3-dodecyl-1-propylpyrrolidin-2-one
CID 10149503
5-methyl-3-nonyloxolan-2-one
CID 143081065
1-(2-hydroxyethyl)-4-methylazetidin-2-one
CID 11182619
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
2-decylcyclopentan-1-one
CID 12823821
1-butyl-5-(1-butyl-4-ethyl-5-oxopyrrolidin-2-yl)-3-ethylpyrrolidin-2-one
CID 15563606
5-hydroxy-3-undecyloxolan-2-one
CID 10199009
2-decyl-4-methylcyclohexan-1-one
CID 55185770

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one (CID 40517224) is (3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one is CCCCCC[C@@H]1C[C@H](C)N(CCO)C1=O.
What is the InChIKey of (3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one?
The InChIKey is OGJHQQJFKJKOEB-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-5-6-7-12-10-11(2)14(8-9-15)13(12)16/h11-12,15H,3-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one?
(3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one has a molecular weight of 227.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-hexyl-1-(2-hydroxyethyl)-5-methylpyrrolidin-2-one is sourced from PubChem (CID 40517224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).