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

C21H31NO4 — CID 129245127

IUPAC4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCC[C@H](O)[C@H](C)C(=O)N1C(=O)OCC1Cc1ccccc1
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-NMBLWERJSA-N
MW361.48 g/mol
LogP3.93
Rot. Bonds10

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

4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one (PubChem CID 129245127) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
PubChem CID129245127
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCC[C@H](O)[C@H](C)C(=O)N1C(=O)OCC1Cc1ccccc1
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-NMBLWERJSA-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'}

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Related Compounds

4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
(4R)-3-[(2R,3S)-3-hydroxy-2-methylnonanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10936532
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 158224516
(4R)-4-benzyl-3-[(2R)-2-fluoro-3-pentyloctanoyl]-1,3-oxazolidin-2-one
CID 177137934
(4R)-4-benzyl-3-[(2R,3S,5S)-3,5,6-trihydroxy-2-methylhexanoyl]-1,3-oxazolidin-2-one
CID 11782674
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one
CID 177137787
4-benzyl-3-(4-fluoro-3-hydroxy-2,6-dimethylhept-4-enoyl)-1,3-oxazolidin-2-one
CID 123563024
(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343
(2R,4S,5R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethylheptane-1,3-dione
CID 10991632

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one (CID 129245127) is 4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one is CCCCCCC[C@H](O)[C@H](C)C(=O)N1C(=O)OCC1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
The InChIKey is SJQRQINJUZJIKP-NMBLWERJSA-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 4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[(2S,3S)-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 4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129245127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).