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

C12H21NO5S — CID 149160052

IUPAC2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid
SMILESCC(C)(C)OC(=O)NC12CC(CCS(=O)(=O)O)(C1)C2
InChIInChI=1S/C12H21NO5S/c1-10(2,3)18-9(14)13-12-6-11(7-12,8-12)4-5-19(15,16)17/h4-8H2,1-3H3,(H,13,14)(H,15,16,17)
InChIKeyUZZAAGPHPPCFLC-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.71
Rot. Bonds4

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

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid (PubChem CID 149160052) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid
PubChem CID149160052
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid
SMILESCC(C)(C)OC(=O)NC12CC(CCS(=O)(=O)O)(C1)C2
InChIInChI=1S/C12H21NO5S/c1-10(2,3)18-9(14)13-12-6-11(7-12,8-12)4-5-19(15,16)17/h4-8H2,1-3H3,(H,13,14)(H,15,16,17)
InChIKeyUZZAAGPHPPCFLC-UHFFFAOYSA-N
XLogP1.71
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.71
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

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-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156832537
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate
CID 175968512
tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate
CID 163818123
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate
CID 134330597
tert-butyl N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138106118
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] formate
CID 168724937
tert-butyl N-[3-[[(2-nitrosophenyl)sulfonylamino]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 170112937
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid (CID 149160052) is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid is CC(C)(C)OC(=O)NC12CC(CCS(=O)(=O)O)(C1)C2.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid?
The InChIKey is UZZAAGPHPPCFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-10(2,3)18-9(14)13-12-6-11(7-12,8-12)4-5-19(15,16)17/h4-8H2,1-3H3,(H,13,14)(H,15,16,17).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid?
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid has a molecular weight of 291.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid is sourced from PubChem (CID 149160052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).