(4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one

C23H33NO5 — CID 178078188

IUPAC(4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](CCC[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C23H33NO5/c1-17(9-8-10-18(2)29-21-13-6-7-14-27-21)22(25)24-20(16-28-23(24)26)15-19-11-4-3-5-12-19/h3-5,11-12,17-18,20-21H,6-10,13-16H2,1-2H3/t17-,18+,20-,21?/m0/s1
InChIKeyMDFIYBCNBUXUJY-PFTCBEMASA-N
MW403.52 g/mol
LogP4.31
Rot. Bonds9

About (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one (PubChem CID 178078188) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one
PubChem CID178078188
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name(4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](CCC[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C23H33NO5/c1-17(9-8-10-18(2)29-21-13-6-7-14-27-21)22(25)24-20(16-28-23(24)26)15-19-11-4-3-5-12-19/h3-5,11-12,17-18,20-21H,6-10,13-16H2,1-2H3/t17-,18+,20-,21?/m0/s1
InChIKeyMDFIYBCNBUXUJY-PFTCBEMASA-N
XLogP4.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one
CID 10621193
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
[1-[(4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-5-oxopentyl]cyclopropyl] 2,2-dimethylpropanoate
CID 46855967
4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one
CID 76652342
tert-butyl N-[(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutyl]carbamate
CID 15675051
N-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(cyclohexylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
CID 76652351
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4S)-4-benzyl-3-[(2R,4R)-5-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 101262619

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one (CID 178078188) is (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one is C[C@H](CCC[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)OC1CCCCO1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one?
The InChIKey is MDFIYBCNBUXUJY-PFTCBEMASA-N. The full InChI is InChI=1S/C23H33NO5/c1-17(9-8-10-18(2)29-21-13-6-7-14-27-21)22(25)24-20(16-28-23(24)26)15-19-11-4-3-5-12-19/h3-5,11-12,17-18,20-21H,6-10,13-16H2,1-2H3/t17-,18+,20-,21?/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 403.52 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 178078188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).