(3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one

C16H31NO2 — CID 67570638

IUPAC(3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one
SMILESCCCCC[C@@H]1[C@@H](CO)NC(=O)[C@@H]1CC(CC)CC
InChIInChI=1S/C16H31NO2/c1-4-7-8-9-13-14(10-12(5-2)6-3)16(19)17-15(13)11-18/h12-15,18H,4-11H2,1-3H3,(H,17,19)/t13-,14+,15+/m0/s1
InChIKeyNIGTYUSYHLKYJW-RRFJBIMHSA-N
MW269.43 g/mol
LogP3.12
Rot. Bonds9

About (3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one

(3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one (PubChem CID 67570638) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one
PubChem CID67570638
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one
SMILESCCCCC[C@@H]1[C@@H](CO)NC(=O)[C@@H]1CC(CC)CC
InChIInChI=1S/C16H31NO2/c1-4-7-8-9-13-14(10-12(5-2)6-3)16(19)17-15(13)11-18/h12-15,18H,4-11H2,1-3H3,(H,17,19)/t13-,14+,15+/m0/s1
InChIKeyNIGTYUSYHLKYJW-RRFJBIMHSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one (CID 67570638) is (3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one is CCCCC[C@@H]1[C@@H](CO)NC(=O)[C@@H]1CC(CC)CC.
What is the InChIKey of (3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one?
The InChIKey is NIGTYUSYHLKYJW-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H31NO2/c1-4-7-8-9-13-14(10-12(5-2)6-3)16(19)17-15(13)11-18/h12-15,18H,4-11H2,1-3H3,(H,17,19)/t13-,14+,15+/m0/s1.
What are the key properties of (3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one?
(3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one has a molecular weight of 269.43 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-(2-ethylbutyl)-5-(hydroxymethyl)-4-pentylpyrrolidin-2-one is sourced from PubChem (CID 67570638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).