methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate

C16H23NO5S — CID 141410841

IUPACmethyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)c([C@@H]2C[C@H]2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO5S/c1-10-6-7-11(23(19,20)21-5)8-12(10)13-9-14(13)17-15(18)22-16(2,3)4/h6-8,13-14H,9H2,1-5H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyFWYDHVFWGJGPFW-UONOGXRCSA-N
MW341.43 g/mol
LogP2.71
Rot. Bonds4

About methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate

methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate (PubChem CID 141410841) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate
PubChem CID141410841
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)c([C@@H]2C[C@H]2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO5S/c1-10-6-7-11(23(19,20)21-5)8-12(10)13-9-14(13)17-15(18)22-16(2,3)4/h6-8,13-14H,9H2,1-5H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyFWYDHVFWGJGPFW-UONOGXRCSA-N
XLogP2.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate
CID 118432774
methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304559
tert-butyl N-[2-[4-amino-2-(methylsulfonylmethyl)phenyl]cyclopropyl]carbamate
CID 140828389
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
methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate
CID 175568199
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate?
The IUPAC name of methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate (CID 141410841) is methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate.
What is the SMILES notation for methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate?
The canonical SMILES for methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate is COS(=O)(=O)c1ccc(C)c([C@@H]2C[C@H]2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate?
The InChIKey is FWYDHVFWGJGPFW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-10-6-7-11(23(19,20)21-5)8-12(10)13-9-14(13)17-15(18)22-16(2,3)4/h6-8,13-14H,9H2,1-5H3,(H,17,18)/t13-,14+/m0/s1.
What are the key properties of methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate?
methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate has a molecular weight of 341.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate is sourced from PubChem (CID 141410841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).