4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one

C23H32N2O5 — CID 76652342

IUPAC4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(Cc2ccccc2)N1C(=O)C(CNOC1CCCCO1)CC1CCC1
InChIInChI=1S/C23H32N2O5/c26-22(25-20(16-29-23(25)27)14-18-7-2-1-3-8-18)19(13-17-9-6-10-17)15-24-30-21-11-4-5-12-28-21/h1-3,7-8,17,19-21,24H,4-6,9-16H2
InChIKeyAQSXGBNRGDNUPZ-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.43
Rot. Bonds9

About 4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one (PubChem CID 76652342) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one
PubChem CID76652342
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(Cc2ccccc2)N1C(=O)C(CNOC1CCCCO1)CC1CCC1
InChIInChI=1S/C23H32N2O5/c26-22(25-20(16-29-23(25)27)14-18-7-2-1-3-8-18)19(13-17-9-6-10-17)15-24-30-21-11-4-5-12-28-21/h1-3,7-8,17,19-21,24H,4-6,9-16H2
InChIKeyAQSXGBNRGDNUPZ-UHFFFAOYSA-N
XLogP3.43
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(cyclohexylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
CID 76652351
(4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one
CID 178078188
(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-cyclohexylpropanoyl)-1,3-oxazolidin-2-one
CID 19797155
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-cyclopentylpentane-1,4-dione
CID 59971923
benzyl (3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 18658173
benzyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 70043070
3-benzyl-4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-oxobutanoic acid
CID 22397352
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4S)-4-benzyl-3-[(2R)-2-(hydroxymethyl)butanoyl]-1,3-oxazolidin-2-one
CID 10016346
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one (CID 76652342) is 4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one is O=C1OCC(Cc2ccccc2)N1C(=O)C(CNOC1CCCCO1)CC1CCC1.
What is the InChIKey of 4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is AQSXGBNRGDNUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c26-22(25-20(16-29-23(25)27)14-18-7-2-1-3-8-18)19(13-17-9-6-10-17)15-24-30-21-11-4-5-12-28-21/h1-3,7-8,17,19-21,24H,4-6,9-16H2.
What are the key properties of 4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 416.52 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 76652342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).