[(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate

C18H26ClNO5S — CID 86673935

IUPAC[(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](OS(C)(=O)=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO5S/c1-18(2,3)24-17(21)20-16-10-9-14(25-26(4,22)23)11-15(16)12-5-7-13(19)8-6-12/h5-8,14-16H,9-11H2,1-4H3,(H,20,21)/t14-,15-,16+/m0/s1
InChIKeyATLOXESPCLDQMQ-HRCADAONSA-N
MW403.93 g/mol
LogP3.85
Rot. Bonds4

About [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate

[(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate (PubChem CID 86673935) has the molecular formula C18H26ClNO5S and a molecular weight of 403.93 g/mol. Its IUPAC name is [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
PubChem CID86673935
Molecular FormulaC18H26ClNO5S
Molecular Weight403.93 g/mol
Exact Mass403.12
IUPAC Name[(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](OS(C)(=O)=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO5S/c1-18(2,3)24-17(21)20-16-10-9-14(25-26(4,22)23)11-15(16)12-5-7-13(19)8-6-12/h5-8,14-16H,9-11H2,1-4H3,(H,20,21)/t14-,15-,16+/m0/s1
InChIKeyATLOXESPCLDQMQ-HRCADAONSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate with MolForge

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Related Compounds

Methanesulfonic acid 2-tert-butoxycarbonylamino-3-(3'-chloro-4'-fluoro-biphenyl-4-yl)-propyl ester
CID 86597131
(1S,3S,4R)-4-[(tert-butoxycarbonyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl methanesulfonate
CID 86673929
[4-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate
CID 89183765
[3-(3,4-Dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 19076664
[4-Amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate
CID 22356449
4-(Tert-butoxycarbonylamino)-4-(4-chlorophenyl)butyl methanesulfonate
CID 57750318
(S)-3-(tert-butoxycarbonylamino)-3-(4-chlorophenyl)propyl methanesulfonate
CID 57750320
3-(Tert-butoxycarbonylamino)-3-(4-chlorophenyl)propyl methanesulfonate
CID 57750403
(S)-3-(tert-butoxycarbonylamino)-4-(4-chlorophenyl)butyl methanesulfonate
CID 57950570
[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid
CID 71009227
[4-(4-Chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 76673410
tert-butyl [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate
CID 86673936

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The IUPAC name of [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate (CID 86673935) is [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](OS(C)(=O)=O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The InChIKey is ATLOXESPCLDQMQ-HRCADAONSA-N. The full InChI is InChI=1S/C18H26ClNO5S/c1-18(2,3)24-17(21)20-16-10-9-14(25-26(4,22)23)11-15(16)12-5-7-13(19)8-6-12/h5-8,14-16H,9-11H2,1-4H3,(H,20,21)/t14-,15-,16+/m0/s1.
What are the key properties of [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
[(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate has a molecular weight of 403.93 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 86673935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).