(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one

C21H31NO4 — CID 11439847

IUPAC(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCC[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H31NO4/c1-3-4-5-6-10-13-19(23)16(2)20(24)22-18(15-26-21(22)25)14-17-11-8-7-9-12-17/h7-9,11-12,16,18-19,23H,3-6,10,13-15H2,1-2H3/t16-,18-,19+/m0/s1
InChIKeySJQRQINJUZJIKP-YTQUADARSA-N
MW361.48 g/mol
LogP3.93
Rot. Bonds10

About (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one (PubChem CID 11439847) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
PubChem CID11439847
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCC[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H31NO4/c1-3-4-5-6-10-13-19(23)16(2)20(24)22-18(15-26-21(22)25)14-17-11-8-7-9-12-17/h7-9,11-12,16,18-19,23H,3-6,10,13-15H2,1-2H3/t16-,18-,19+/m0/s1
InChIKeySJQRQINJUZJIKP-YTQUADARSA-N
XLogP3.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-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 (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one (CID 11439847) is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one is CCCCCCC[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
The InChIKey is SJQRQINJUZJIKP-YTQUADARSA-N. The full InChI is InChI=1S/C21H31NO4/c1-3-4-5-6-10-13-19(23)16(2)20(24)22-18(15-26-21(22)25)14-17-11-8-7-9-12-17/h7-9,11-12,16,18-19,23H,3-6,10,13-15H2,1-2H3/t16-,18-,19+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one has a molecular weight of 361.48 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11439847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).