(3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one

C23H37NOS — CID 166439048

IUPAC(3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one
SMILESC=C(C)C[C@@H]1C[C@](C)(CCCCCCCC)C(=O)N1CCc1cccs1
InChIInChI=1S/C23H37NOS/c1-5-6-7-8-9-10-14-23(4)18-20(17-19(2)3)24(22(23)25)15-13-21-12-11-16-26-21/h11-12,16,20H,2,5-10,13-15,17-18H2,1,3-4H3/t20-,23+/m1/s1
InChIKeyNMCISWMVXNYIND-OFNKIYASSA-N
MW375.62 g/mol
LogP6.61
Rot. Bonds12

About (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one

(3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one (PubChem CID 166439048) has the molecular formula C23H37NOS and a molecular weight of 375.62 g/mol. Its IUPAC name is (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one
PubChem CID166439048
Molecular FormulaC23H37NOS
Molecular Weight375.62 g/mol
Exact Mass375.26
IUPAC Name(3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one
SMILESC=C(C)C[C@@H]1C[C@](C)(CCCCCCCC)C(=O)N1CCc1cccs1
InChIInChI=1S/C23H37NOS/c1-5-6-7-8-9-10-14-23(4)18-20(17-19(2)3)24(22(23)25)15-13-21-12-11-16-26-21/h11-12,16,20H,2,5-10,13-15,17-18H2,1,3-4H3/t20-,23+/m1/s1
InChIKeyNMCISWMVXNYIND-OFNKIYASSA-N
XLogP6.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.62
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-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 (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one?
The IUPAC name of (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one (CID 166439048) is (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one is C=C(C)C[C@@H]1C[C@](C)(CCCCCCCC)C(=O)N1CCc1cccs1.
What is the InChIKey of (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one?
The InChIKey is NMCISWMVXNYIND-OFNKIYASSA-N. The full InChI is InChI=1S/C23H37NOS/c1-5-6-7-8-9-10-14-23(4)18-20(17-19(2)3)24(22(23)25)15-13-21-12-11-16-26-21/h11-12,16,20H,2,5-10,13-15,17-18H2,1,3-4H3/t20-,23+/m1/s1.
What are the key properties of (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one?
(3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one has a molecular weight of 375.62 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one is sourced from PubChem (CID 166439048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).