3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one

C12H17NO3 — CID 15522338

IUPAC3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1C=C[C@H](C)C[C@@H]1C(=O)N1CCOC1=O
InChIInChI=1S/C12H17NO3/c1-8-3-4-9(2)10(7-8)11(14)13-5-6-16-12(13)15/h3-4,8-10H,5-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyBGXPUWHUKWFUAV-AEJSXWLSSA-N
MW223.27 g/mol
LogP1.81
Rot. Bonds1

About 3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one

3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 15522338) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
PubChem CID15522338
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1C=C[C@H](C)C[C@@H]1C(=O)N1CCOC1=O
InChIInChI=1S/C12H17NO3/c1-8-3-4-9(2)10(7-8)11(14)13-5-6-16-12(13)15/h3-4,8-10H,5-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyBGXPUWHUKWFUAV-AEJSXWLSSA-N
XLogP1.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one (CID 15522338) is 3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one is C[C@@H]1C=C[C@H](C)C[C@@H]1C(=O)N1CCOC1=O.
What is the InChIKey of 3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is BGXPUWHUKWFUAV-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-3-4-9(2)10(7-8)11(14)13-5-6-16-12(13)15/h3-4,8-10H,5-7H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of 3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 223.27 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 15522338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).