ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate

C15H21NO5 — CID 101361209

IUPACethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)N1CCOC1=O
InChIInChI=1S/C15H21NO5/c1-4-20-14(18)12-8-10(3)9(2)7-11(12)13(17)16-5-6-21-15(16)19/h11-12H,4-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyLXFGFMGLCBMGNY-RYUDHWBXSA-N
MW295.33 g/mol
LogP1.89
Rot. Bonds3

About ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate

ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate (PubChem CID 101361209) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
PubChem CID101361209
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nameethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)N1CCOC1=O
InChIInChI=1S/C15H21NO5/c1-4-20-14(18)12-8-10(3)9(2)7-11(12)13(17)16-5-6-21-15(16)19/h11-12H,4-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyLXFGFMGLCBMGNY-RYUDHWBXSA-N
XLogP1.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate (CID 101361209) is ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)N1CCOC1=O.
What is the InChIKey of ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is LXFGFMGLCBMGNY-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21NO5/c1-4-20-14(18)12-8-10(3)9(2)7-11(12)13(17)16-5-6-21-15(16)19/h11-12H,4-8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 101361209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).