(4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one

C13H17NO3 — CID 67581902

IUPAC(4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one
SMILESCCC(=O)CN1C(=O)OC[C@@H]1C1C=CC=CC1
InChIInChI=1S/C13H17NO3/c1-2-11(15)8-14-12(9-17-13(14)16)10-6-4-3-5-7-10/h3-6,10,12H,2,7-9H2,1H3/t10?,12-/m1/s1
InChIKeyXEORVIQNMHIWPP-TVKKRMFBSA-N
MW235.28 g/mol
LogP1.92
Rot. Bonds4

About (4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one

(4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 67581902) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one
PubChem CID67581902
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one
SMILESCCC(=O)CN1C(=O)OC[C@@H]1C1C=CC=CC1
InChIInChI=1S/C13H17NO3/c1-2-11(15)8-14-12(9-17-13(14)16)10-6-4-3-5-7-10/h3-6,10,12H,2,7-9H2,1H3/t10?,12-/m1/s1
InChIKeyXEORVIQNMHIWPP-TVKKRMFBSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one (CID 67581902) is (4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one is CCC(=O)CN1C(=O)OC[C@@H]1C1C=CC=CC1.
What is the InChIKey of (4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one?
The InChIKey is XEORVIQNMHIWPP-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-11(15)8-14-12(9-17-13(14)16)10-6-4-3-5-7-10/h3-6,10,12H,2,7-9H2,1H3/t10?,12-/m1/s1.
What are the key properties of (4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one?
(4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 235.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 67581902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).