tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate

C11H20N2O4S — CID 156832537

IUPACtert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(S(=O)(=O)CN)(C1)C2
InChIInChI=1S/C11H20N2O4S/c1-9(2,3)17-8(14)13-10-4-11(5-10,6-10)18(15,16)7-12/h4-7,12H2,1-3H3,(H,13,14)
InChIKeyBJJZCTXWKRUTSZ-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.52
Rot. Bonds3

About tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 156832537) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID156832537
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Nametert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(S(=O)(=O)CN)(C1)C2
InChIInChI=1S/C11H20N2O4S/c1-9(2,3)17-8(14)13-10-4-11(5-10,6-10)18(15,16)7-12/h4-7,12H2,1-3H3,(H,13,14)
InChIKeyBJJZCTXWKRUTSZ-UHFFFAOYSA-N
XLogP0.52
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(2-amino-2-oxoethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 146204169
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate
CID 175968512
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-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 169150003
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] formate
CID 168724937
tert-butyl N-[1-(aminomethyl)-2,2-difluorocyclopropyl]carbamate
CID 167726383
tert-butyl N-(4-amino-1-bicyclo[2.2.1]heptanyl)carbamate;hydrochloride
CID 134819026
tert-butyl N-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamate
CID 155957698
tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate
CID 163818123
tert-butyl N-[(1R,2R)-1-(aminomethyl)-2-ethylsulfonylcyclopropyl]carbamate
CID 99998766
tert-butyl N-[1-(aminomethyl)-2-ethylsulfonylcyclopropyl]carbamate
CID 102568944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate (CID 156832537) is tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(S(=O)(=O)CN)(C1)C2.
What is the InChIKey of tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is BJJZCTXWKRUTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-9(2,3)17-8(14)13-10-4-11(5-10,6-10)18(15,16)7-12/h4-7,12H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 276.36 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 156832537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).