methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate

C12H17NO6S — CID 139845105

IUPACmethyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(OC)(OC)C1C(=O)N1CCOC1=S
InChIInChI=1S/C12H17NO6S/c1-16-10(15)7-6-12(17-2,18-3)8(7)9(14)13-4-5-19-11(13)20/h7-8H,4-6H2,1-3H3
InChIKeyFHSAIXCVDAYQGQ-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.07
Rot. Bonds4

About methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate

methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate (PubChem CID 139845105) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate
PubChem CID139845105
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Namemethyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(OC)(OC)C1C(=O)N1CCOC1=S
InChIInChI=1S/C12H17NO6S/c1-16-10(15)7-6-12(17-2,18-3)8(7)9(14)13-4-5-19-11(13)20/h7-8H,4-6H2,1-3H3
InChIKeyFHSAIXCVDAYQGQ-UHFFFAOYSA-N
XLogP-0.07
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R)-5-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
CID 134963855
cis-methyl (1R,2S)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate
CID 134922721
(5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate
CID 139845091
2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone
CID 86242153
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate
CID 167717146
methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 3367709
methyl 1-carbamoyl-2-methylpyrrolidine-3-carboxylate
CID 130605326
methyl 1-ethyl-2-methylpyrrolidine-3-carboxylate
CID 126995651
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate (CID 139845105) is methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate is COC(=O)C1CC(OC)(OC)C1C(=O)N1CCOC1=S.
What is the InChIKey of methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate?
The InChIKey is FHSAIXCVDAYQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-16-10(15)7-6-12(17-2,18-3)8(7)9(14)13-4-5-19-11(13)20/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate?
methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate has a molecular weight of 303.34 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethoxy-2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 139845105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).