(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one

C24H31NO3 — CID 11372457

IUPAC(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
SMILESCC(C)C[C@@H]([C@H](O)[C@@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31NO3/c1-18(2)15-22(23(26)21-13-14-28-24(21)27)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,18,21-23,26H,13-17H2,1-2H3/t21-,22-,23+/m0/s1
InChIKeyPWUXYSCBCPKXPR-RJGXRXQPSA-N
MW381.52 g/mol
LogP4.03
Rot. Bonds9

About (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one

(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one (PubChem CID 11372457) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
PubChem CID11372457
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
SMILESCC(C)C[C@@H]([C@H](O)[C@@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31NO3/c1-18(2)15-22(23(26)21-13-14-28-24(21)27)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,18,21-23,26H,13-17H2,1-2H3/t21-,22-,23+/m0/s1
InChIKeyPWUXYSCBCPKXPR-RJGXRXQPSA-N
XLogP4.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-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

Related Compounds

ethyl 3-[(2R,5S)-9-benzyl-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
CID 60160418
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate
CID 118446199
(3S,4S)-tert-Butyl 4-dibenzylamino-3-hydroxy-5-phenylpentanoate
CID 10599465
(3S,5S)-5-[(1S)-1-(dibenzylamino)-2-methylpropyl]-3-methyloxolan-2-one
CID 10970195
(3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11154243
(3R)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxypropyl]oxolan-2-one
CID 11221468
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 11280484
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11384471
(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one
CID 11785238
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949674
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate
CID 13949678

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one?
The IUPAC name of (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one (CID 11372457) is (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one is CC(C)C[C@@H]([C@H](O)[C@@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one?
The InChIKey is PWUXYSCBCPKXPR-RJGXRXQPSA-N. The full InChI is InChI=1S/C24H31NO3/c1-18(2)15-22(23(26)21-13-14-28-24(21)27)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,18,21-23,26H,13-17H2,1-2H3/t21-,22-,23+/m0/s1.
What are the key properties of (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one?
(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one has a molecular weight of 381.52 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one is sourced from PubChem (CID 11372457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).