methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate

C12H15NO5 — CID 18657706

IUPACmethyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CCOC1=O
InChIInChI=1S/C12H15NO5/c1-17-11(15)9-5-3-2-4-8(9)10(14)13-6-7-18-12(13)16/h2-3,8-9H,4-7H2,1H3/t8-,9-/m0/s1
InChIKeyMUGWLLYNEAVVIB-IUCAKERBSA-N
MW253.25 g/mol
LogP0.72
Rot. Bonds2

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

methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate (PubChem CID 18657706) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
PubChem CID18657706
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CCOC1=O
InChIInChI=1S/C12H15NO5/c1-17-11(15)9-5-3-2-4-8(9)10(14)13-6-7-18-12(13)16/h2-3,8-9H,4-7H2,1H3/t8-,9-/m0/s1
InChIKeyMUGWLLYNEAVVIB-IUCAKERBSA-N
XLogP0.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58936971
ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10869638
3-[(1S,2R)-2-methylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 11031075
3-[(1S)-cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 14907282
3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 15522338
ethyl (1S,6S)-3,4-dimethyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
CID 101361209
(4S)-3-[(1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134889365
(4S)-3-[(1R)-cyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134897625
(4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134900882
(4S)-3-[(1S,6S)-6-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134900885
methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
CID 134902762
methyl (1R,2R)-5-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
CID 134963855

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate (CID 18657706) is methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CCOC1=O.
What is the InChIKey of methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is MUGWLLYNEAVVIB-IUCAKERBSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-11(15)9-5-3-2-4-8(9)10(14)13-6-7-18-12(13)16/h2-3,8-9H,4-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 18657706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).