[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate

C11H19NO5S — CID 175968512

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC12CC(OS(C)(=O)=O)(C1)C2
InChIInChI=1S/C11H19NO5S/c1-9(2,3)16-8(13)12-10-5-11(6-10,7-10)17-18(4,14)15/h5-7H2,1-4H3,(H,12,13)
InChIKeyZLWGZCRPPKSEKY-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.16
Rot. Bonds3

About [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate (PubChem CID 175968512) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate
PubChem CID175968512
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC12CC(OS(C)(=O)=O)(C1)C2
InChIInChI=1S/C11H19NO5S/c1-9(2,3)16-8(13)12-10-5-11(6-10,7-10)17-18(4,14)15/h5-7H2,1-4H3,(H,12,13)
InChIKeyZLWGZCRPPKSEKY-UHFFFAOYSA-N
XLogP1.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.16
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

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] formate
CID 168724937
tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156832537
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid
CID 149160052
tert-butyl N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138106118
tert-butyl N-[3-(2-amino-2-oxoethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 146204169
tert-butyl N-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 169150003
tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate
CID 163818123
tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 168861673
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
tert-butyl N-(4-amino-1-bicyclo[2.2.1]heptanyl)carbamate;hydrochloride
CID 134819026
tert-butyl N-(5-hydroxy-3-oxabicyclo[3.1.1]heptan-1-yl)carbamate
CID 163301402
tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 174004137

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate (CID 175968512) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate is CC(C)(C)OC(=O)NC12CC(OS(C)(=O)=O)(C1)C2.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate?
The InChIKey is ZLWGZCRPPKSEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-9(2,3)16-8(13)12-10-5-11(6-10,7-10)17-18(4,14)15/h5-7H2,1-4H3,(H,12,13).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate has a molecular weight of 277.34 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate is sourced from PubChem (CID 175968512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).