(4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one

C13H15NO3 — CID 143075183

IUPAC(4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one
SMILESCCC(=O)N1C(=O)OC[C@@H]1C1=CCC=CC=C1
InChIInChI=1S/C13H15NO3/c1-2-12(15)14-11(9-17-13(14)16)10-7-5-3-4-6-8-10/h3-5,7-8,11H,2,6,9H2,1H3/t11-/m1/s1
InChIKeyDCWIXAPSLBOJGT-LLVKDONJSA-N
MW233.27 g/mol
LogP2.19
Rot. Bonds2

About (4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one

(4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one (PubChem CID 143075183) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one
PubChem CID143075183
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one
SMILESCCC(=O)N1C(=O)OC[C@@H]1C1=CCC=CC=C1
InChIInChI=1S/C13H15NO3/c1-2-12(15)14-11(9-17-13(14)16)10-7-5-3-4-6-8-10/h3-5,7-8,11H,2,6,9H2,1H3/t11-/m1/s1
InChIKeyDCWIXAPSLBOJGT-LLVKDONJSA-N
XLogP2.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one (CID 143075183) is (4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one is CCC(=O)N1C(=O)OC[C@@H]1C1=CCC=CC=C1.
What is the InChIKey of (4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one?
The InChIKey is DCWIXAPSLBOJGT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-12(15)14-11(9-17-13(14)16)10-7-5-3-4-6-8-10/h3-5,7-8,11H,2,6,9H2,1H3/t11-/m1/s1.
What are the key properties of (4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one?
(4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one has a molecular weight of 233.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyclohepta-1,4,6-trien-1-yl-3-propanoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 143075183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).