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

C14H27NO5S — CID 87670836

IUPAC[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCCC1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO5S/c1-14(2,3)19-13(16)15-10-9-11-5-7-12(8-6-11)20-21(4,17)18/h11-12H,5-10H2,1-4H3,(H,15,16)
InChIKeyNTRSHXSOLNMICC-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.44
Rot. Bonds5

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

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate (PubChem CID 87670836) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
PubChem CID87670836
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCCC1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO5S/c1-14(2,3)19-13(16)15-10-9-11-5-7-12(8-6-11)20-21(4,17)18/h11-12H,5-10H2,1-4H3,(H,15,16)
InChIKeyNTRSHXSOLNMICC-UHFFFAOYSA-N
XLogP2.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-[(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

[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate
CID 138696976
[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
CID 59414569
tert-butyl N-[2-[4-[(1S)-1-aminoethyl]cyclohexyl]ethyl]carbamate
CID 175690167
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
CID 160547885
butanedioic acid;tert-butyl N-(2-piperidin-4-ylethyl)carbamate
CID 19020689
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 134303828
[(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate
CID 175126419
tert-butyl N-[2-(1-butanoylpiperidin-4-yl)ethyl]carbamate
CID 177056107
tert-butyl N-[2-(2-piperidin-4-ylethylamino)ethyl]carbamate
CID 163448402
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate (CID 87670836) is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate is CC(C)(C)OC(=O)NCCC1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate?
The InChIKey is NTRSHXSOLNMICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-14(2,3)19-13(16)15-10-9-11-5-7-12(8-6-11)20-21(4,17)18/h11-12H,5-10H2,1-4H3,(H,15,16).
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate?
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate has a molecular weight of 321.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate is sourced from PubChem (CID 87670836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).