methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate

C12H21NO4S — CID 16639325

IUPACmethyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate
SMILESCCC1SC(NC(=O)OC)C(C(=O)OC)C1CC
InChIInChI=1S/C12H21NO4S/c1-5-7-8(6-2)18-10(13-12(15)17-4)9(7)11(14)16-3/h7-10H,5-6H2,1-4H3,(H,13,15)
InChIKeyFOMAECZEVJICTO-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.01
Rot. Bonds4

About methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate

methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate (PubChem CID 16639325) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate
PubChem CID16639325
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Namemethyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate
SMILESCCC1SC(NC(=O)OC)C(C(=O)OC)C1CC
InChIInChI=1S/C12H21NO4S/c1-5-7-8(6-2)18-10(13-12(15)17-4)9(7)11(14)16-3/h7-10H,5-6H2,1-4H3,(H,13,15)
InChIKeyFOMAECZEVJICTO-UHFFFAOYSA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-ethyl-3-trimethylsilyloxycyclopropane-1-carboxylate
CID 15724251
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CID 135003354
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
CID 11265664
cis-dimethyl (1R,2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 83920487
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CID 102576630
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432
methyl (1R,2S,3R)-2-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxylate
CID 70078315
methyl (3aR,4R,5R,6R)-6-ethyl-5-hydroxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
CID 139095689
3,5-diethyl-2-methoxycarbonylcyclopentane-1-carboxylic acid
CID 21351497
dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
CID 151130651
methyl N-[4-[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]cyclohexyl]carbamate
CID 144980876
(1R,2R,3R)-2-ethyl-3-methoxycyclopropane-1-carboxylic acid
CID 55303285

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate?
The IUPAC name of methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate (CID 16639325) is methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate.
What is the SMILES notation for methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate?
The canonical SMILES for methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate is CCC1SC(NC(=O)OC)C(C(=O)OC)C1CC.
What is the InChIKey of methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate?
The InChIKey is FOMAECZEVJICTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-5-7-8(6-2)18-10(13-12(15)17-4)9(7)11(14)16-3/h7-10H,5-6H2,1-4H3,(H,13,15).
What are the key properties of methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate?
methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-diethyl-2-(methoxycarbonylamino)thiolane-3-carboxylate is sourced from PubChem (CID 16639325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).