[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate

C23H35NO4 — CID 11474746

IUPAC[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1OC(=O)N(CCCC)[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H35NO4/c1-3-5-7-8-12-15-22(25)27-18-21-20(17-19-13-10-9-11-14-19)24(16-6-4-2)23(26)28-21/h9-11,13-14,20-21H,3-8,12,15-18H2,1-2H3/t20-,21-/m1/s1
InChIKeyMDBOZLWDEIZMAP-NHCUHLMSSA-N
MW389.54 g/mol
LogP5.12
Rot. Bonds13

About [(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate

[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate (PubChem CID 11474746) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate.

Molecular Properties

Compound Name[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate
PubChem CID11474746
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1OC(=O)N(CCCC)[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H35NO4/c1-3-5-7-8-12-15-22(25)27-18-21-20(17-19-13-10-9-11-14-19)24(16-6-4-2)23(26)28-21/h9-11,13-14,20-21H,3-8,12,15-18H2,1-2H3/t20-,21-/m1/s1
InChIKeyMDBOZLWDEIZMAP-NHCUHLMSSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate?
The IUPAC name of [(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate (CID 11474746) is [(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate.
What is the SMILES notation for [(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate?
The canonical SMILES for [(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1OC(=O)N(CCCC)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate?
The InChIKey is MDBOZLWDEIZMAP-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H35NO4/c1-3-5-7-8-12-15-22(25)27-18-21-20(17-19-13-10-9-11-14-19)24(16-6-4-2)23(26)28-21/h9-11,13-14,20-21H,3-8,12,15-18H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of [(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate?
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate has a molecular weight of 389.54 g/mol, XLogP of 5.12, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate is sourced from PubChem (CID 11474746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).