methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate

C15H21NO4S — CID 118432774

IUPACmethyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc([C@@H]2C[C@H]2NC(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C15H21NO4S/c1-8-9(7-12(21-8)13(17)19-5)10-6-11(10)16-14(18)20-15(2,3)4/h7,10-11H,6H2,1-5H3,(H,16,18)/t10-,11+/m0/s1
InChIKeyRWUSRILBIWROIB-WDEREUQCSA-N
MW311.40 g/mol
LogP3.22
Rot. Bonds3

About methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate

methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate (PubChem CID 118432774) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate
PubChem CID118432774
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc([C@@H]2C[C@H]2NC(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C15H21NO4S/c1-8-9(7-12(21-8)13(17)19-5)10-6-11(10)16-14(18)20-15(2,3)4/h7,10-11H,6H2,1-5H3,(H,16,18)/t10-,11+/m0/s1
InChIKeyRWUSRILBIWROIB-WDEREUQCSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304559
methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate
CID 141410841
methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304016
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[2-[4-amino-2-(methylsulfonylmethyl)phenyl]cyclopropyl]carbamate
CID 140828389

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate (CID 118432774) is methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate is COC(=O)c1cc([C@@H]2C[C@H]2NC(=O)OC(C)(C)C)c(C)s1.
What is the InChIKey of methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate?
The InChIKey is RWUSRILBIWROIB-WDEREUQCSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-8-9(7-12(21-8)13(17)19-5)10-6-11(10)16-14(18)20-15(2,3)4/h7,10-11H,6H2,1-5H3,(H,16,18)/t10-,11+/m0/s1.
What are the key properties of methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate?
methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate is sourced from PubChem (CID 118432774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).