[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate

C15H28N2O6S — CID 58084194

IUPAC[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
SMILESCN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O6S/c1-15(2,3)22-14(19)16-11-9-10(13(18)17(4)5)7-8-12(11)23-24(6,20)21/h10-12H,7-9H2,1-6H3,(H,16,19)/t10-,11+,12+/m0/s1
InChIKeyAPTADHGCVGEOLE-QJPTWQEYSA-N
MW364.46 g/mol
LogP1.11
Rot. Bonds4

About [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate

[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate (PubChem CID 58084194) has the molecular formula C15H28N2O6S and a molecular weight of 364.46 g/mol. Its IUPAC name is [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
PubChem CID58084194
Molecular FormulaC15H28N2O6S
Molecular Weight364.46 g/mol
Exact Mass364.17
IUPAC Name[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
SMILESCN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O6S/c1-15(2,3)22-14(19)16-11-9-10(13(18)17(4)5)7-8-12(11)23-24(6,20)21/h10-12H,7-9H2,1-6H3,(H,16,19)/t10-,11+,12+/m0/s1
InChIKeyAPTADHGCVGEOLE-QJPTWQEYSA-N
XLogP1.11
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate
CID 118661232
tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 46913549
bis(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid
CID 160533208
tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate
CID 159014696
tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-methylcyclohexyl]carbamate
CID 66792219
tert-butyl N-[(1R,2S,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124648941
tert-butyl N-[(1S,2R,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124705769
tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-hydrazinylcyclohexyl]carbamate
CID 118033759
tert-butyl N-[(1R,2S,5R)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 124647327
[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 171659990
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 59676951

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate (CID 58084194) is [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate is CN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The InChIKey is APTADHGCVGEOLE-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H28N2O6S/c1-15(2,3)22-14(19)16-11-9-10(13(18)17(4)5)7-8-12(11)23-24(6,20)21/h10-12H,7-9H2,1-6H3,(H,16,19)/t10-,11+,12+/m0/s1.
What are the key properties of [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate has a molecular weight of 364.46 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 58084194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).