[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate

C14H27NO5S — CID 59414569

IUPAC[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO5S/c1-10(15-13(16)19-14(2,3)4)11-6-8-12(9-7-11)20-21(5,17)18/h10-12H,6-9H2,1-5H3,(H,15,16)/t10-,11?,12?/m1/s1
InChIKeyHHXTVDFFABEMDF-VOMCLLRMSA-N
MW321.44 g/mol
LogP2.43
Rot. Bonds4

About [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate

[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate (PubChem CID 59414569) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
PubChem CID59414569
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Name[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO5S/c1-10(15-13(16)19-14(2,3)4)11-6-8-12(9-7-11)20-21(5,17)18/h10-12H,6-9H2,1-5H3,(H,15,16)/t10-,11?,12?/m1/s1
InChIKeyHHXTVDFFABEMDF-VOMCLLRMSA-N
XLogP2.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(4-aminocyclohexyl)ethyl]carbamate
CID 57465844
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
CID 87670836
tert-butyl N-[1-(3-oxocyclopentyl)ethyl]carbamate
CID 178200958
[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
CID 160547885
tert-butyl N-[[(1S)-1-cyclohexylethyl]carbamoyl]carbamate
CID 142180276
(2S,3S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 130332365
[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 171659990
[(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate
CID 175077291
tert-butyl N-[2-(1-cyclopropylethylamino)cycloheptyl]carbamate
CID 103082516
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 135349998

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate?
The IUPAC name of [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate (CID 59414569) is [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate?
The canonical SMILES for [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate is C[C@@H](NC(=O)OC(C)(C)C)C1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate?
The InChIKey is HHXTVDFFABEMDF-VOMCLLRMSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-10(15-13(16)19-14(2,3)4)11-6-8-12(9-7-11)20-21(5,17)18/h10-12H,6-9H2,1-5H3,(H,15,16)/t10-,11?,12?/m1/s1.
What are the key properties of [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate?
[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate has a molecular weight of 321.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate is sourced from PubChem (CID 59414569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).