2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid

C13H25NO5S — CID 91444664

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
SMILESCC(C)(C)OC(=O)NC1CCC(CCS(=O)(=O)O)CC1
InChIInChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-11-6-4-10(5-7-11)8-9-20(16,17)18/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17,18)
InChIKeyAXHAMKCQJNVJSY-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.35
Rot. Bonds4

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid (PubChem CID 91444664) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
PubChem CID91444664
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
SMILESCC(C)(C)OC(=O)NC1CCC(CCS(=O)(=O)O)CC1
InChIInChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-11-6-4-10(5-7-11)8-9-20(16,17)18/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17,18)
InChIKeyAXHAMKCQJNVJSY-UHFFFAOYSA-N
XLogP2.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
[(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate
CID 175126419
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate
CID 159288412
tert-butyl N-[3-[2-(dimethylamino)ethyl]cyclopentyl]carbamate
CID 163374886
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl acetate
CID 175325980
tert-butyl N-[4-(3,3,3-trifluoropropylsulfonylamino)cyclohexyl]carbamate
CID 169495134
tert-butyl N-[4-(3,3-dimethylbutanoylamino)cyclohexyl]carbamate
CID 86277406

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid (CID 91444664) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid is CC(C)(C)OC(=O)NC1CCC(CCS(=O)(=O)O)CC1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid?
The InChIKey is AXHAMKCQJNVJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-11-6-4-10(5-7-11)8-9-20(16,17)18/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17,18).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid has a molecular weight of 307.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid is sourced from PubChem (CID 91444664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).