(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one

C23H35NO3 — CID 177137787

IUPAC(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one
SMILESCCCCCC(CCCCC)CC(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C23H35NO3/c1-3-5-8-12-20(13-9-6-4-2)17-22(25)24-21(18-27-23(24)26)16-19-14-10-7-11-15-19/h7,10-11,14-15,20-21H,3-6,8-9,12-13,16-18H2,1-2H3/t21-/m1/s1
InChIKeyZESQWCLQUWFBPK-OAQYLSRUSA-N
MW373.54 g/mol
LogP5.74
Rot. Bonds12

About (4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one (PubChem CID 177137787) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is (4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one
PubChem CID177137787
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one
SMILESCCCCCC(CCCCC)CC(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C23H35NO3/c1-3-5-8-12-20(13-9-6-4-2)17-22(25)24-21(18-27-23(24)26)16-19-14-10-7-11-15-19/h7,10-11,14-15,20-21H,3-6,8-9,12-13,16-18H2,1-2H3/t21-/m1/s1
InChIKeyZESQWCLQUWFBPK-OAQYLSRUSA-N
XLogP5.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343
4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
(4R)-4-benzyl-3-[(2R)-2-fluoro-3-pentyloctanoyl]-1,3-oxazolidin-2-one
CID 177137934
(4S)-3-[(3R)-3-hydroxyoctanoyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 102039216
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4R)-4-benzyl-3-(4-methyl-3-phenylpentanoyl)-1,3-oxazolidin-2-one
CID 100948287
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
(4R)-4-benzyl-3-[2-(2-ethylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 131876215

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one (CID 177137787) is (4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one is CCCCCC(CCCCC)CC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one?
The InChIKey is ZESQWCLQUWFBPK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H35NO3/c1-3-5-8-12-20(13-9-6-4-2)17-22(25)24-21(18-27-23(24)26)16-19-14-10-7-11-15-19/h7,10-11,14-15,20-21H,3-6,8-9,12-13,16-18H2,1-2H3/t21-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one has a molecular weight of 373.54 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 177137787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).