[(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate

C10H19NO5S — CID 175077291

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate
SMILESCC(C1CC1)S(=O)(=O)ONC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO5S/c1-7(8-5-6-8)17(13,14)16-11-9(12)15-10(2,3)4/h7-8H,5-6H2,1-4H3,(H,11,12)
InChIKeyUPDUYBIBVXTVGC-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.57
Rot. Bonds4

About [(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate

[(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate (PubChem CID 175077291) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate
PubChem CID175077291
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate
SMILESCC(C1CC1)S(=O)(=O)ONC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO5S/c1-7(8-5-6-8)17(13,14)16-11-9(12)15-10(2,3)4/h7-8H,5-6H2,1-4H3,(H,11,12)
InChIKeyUPDUYBIBVXTVGC-UHFFFAOYSA-N
XLogP1.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate
CID 175126419
tert-butyl N-[1-(4-aminocyclohexyl)ethyl]carbamate
CID 57465844
tert-butyl N-[2-[4-[(1S)-1-aminoethyl]cyclohexyl]ethyl]carbamate
CID 175690167
tert-butyl N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]carbamate
CID 22106811
[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
CID 59414569
tert-butyl N-[(2S)-2-amino-2-cyclopropylethyl]carbamate
CID 67446222
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87303273
tert-butyl N-[(1S)-1-cyclopropyl-2-(dimethylamino)-2-oxoethyl]carbamate
CID 86678914
tert-butyl N-(1-amino-3,3-dicyclopropyl-1-oxopropan-2-yl)carbamate
CID 166470828
(2S,3S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 130332365
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate (CID 175077291) is [(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate is CC(C1CC1)S(=O)(=O)ONC(=O)OC(C)(C)C.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate?
The InChIKey is UPDUYBIBVXTVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-7(8-5-6-8)17(13,14)16-11-9(12)15-10(2,3)4/h7-8H,5-6H2,1-4H3,(H,11,12).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate?
[(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate has a molecular weight of 265.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate is sourced from PubChem (CID 175077291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).