[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate

C12H23NO5S — CID 131123206

IUPAC[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC1CC(OS(C)(=O)=O)C1(C)C
InChIInChI=1S/C12H23NO5S/c1-11(2,3)17-10(14)13-8-7-9(12(8,4)5)18-19(6,15)16/h8-9H,7H2,1-6H3,(H,13,14)
InChIKeyQZKNVHXXWFKQHZ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.65
Rot. Bonds3

About [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate

[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate (PubChem CID 131123206) has the molecular formula C12H23NO5S and a molecular weight of 293.39 g/mol. Its IUPAC name is [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate
PubChem CID131123206
Molecular FormulaC12H23NO5S
Molecular Weight293.39 g/mol
Exact Mass293.13
IUPAC Name[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC1CC(OS(C)(=O)=O)C1(C)C
InChIInChI=1S/C12H23NO5S/c1-11(2,3)17-10(14)13-8-7-9(12(8,4)5)18-19(6,15)16/h8-9H,7H2,1-6H3,(H,13,14)
InChIKeyQZKNVHXXWFKQHZ-UHFFFAOYSA-N
XLogP1.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 15819068
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]cyclobutyl]carbamate
CID 107239129
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
tert-butyl N-(2,2-dimethyl-3-oxocyclobutyl)carbamate
CID 84679804
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
tert-butyl N-[(3S)-4,4-dimethylpyrrolidin-3-yl]carbamate
CID 45092197
tert-butyl N-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]carbamate
CID 107237358
tert-butyl N-[1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]carbamate
CID 67935922
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
CID 160547885
trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 70803881

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate?
The IUPAC name of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate (CID 131123206) is [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate.
What is the SMILES notation for [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate?
The canonical SMILES for [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate is CC(C)(C)OC(=O)NC1CC(OS(C)(=O)=O)C1(C)C.
What is the InChIKey of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate?
The InChIKey is QZKNVHXXWFKQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-11(2,3)17-10(14)13-8-7-9(12(8,4)5)18-19(6,15)16/h8-9H,7H2,1-6H3,(H,13,14).
What are the key properties of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate?
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate has a molecular weight of 293.39 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate is sourced from PubChem (CID 131123206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).