1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione

C16H19NO4 — CID 176582828

IUPAC1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione
SMILESCCC(=O)CCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-2-14(18)8-9-15(19)17-13(11-21-16(17)20)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3/t13-/m0/s1
InChIKeyUAQIGYJCBQIQDR-ZDUSSCGKSA-N
MW289.33 g/mol
LogP2.34
Rot. Bonds6

About 1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione

1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione (PubChem CID 176582828) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione.

Molecular Properties

Compound Name1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione
PubChem CID176582828
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione
SMILESCCC(=O)CCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-2-14(18)8-9-15(19)17-13(11-21-16(17)20)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3/t13-/m0/s1
InChIKeyUAQIGYJCBQIQDR-ZDUSSCGKSA-N
XLogP2.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343
(4S)-4-benzyl-3-(4-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 10592004
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-[2-(2-ethylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 131876215
(4S)-4-benzyl-3-pent-4-ynoyl-1,3-oxazolidin-2-one
CID 102401586
(4R)-4-benzyl-3-(6-phenylhexanoyl)-1,3-oxazolidin-2-one
CID 70251380
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione?
The IUPAC name of 1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione (CID 176582828) is 1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione.
What is the SMILES notation for 1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione?
The canonical SMILES for 1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione is CCC(=O)CCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione?
The InChIKey is UAQIGYJCBQIQDR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-14(18)8-9-15(19)17-13(11-21-16(17)20)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione?
1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione has a molecular weight of 289.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione is sourced from PubChem (CID 176582828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).