tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate

C16H28N2O2S — CID 174004137

IUPACtert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(=NSC(C)(C)C)C12CC(NC(=O)OC(C)(C)C)(C1)C2
InChIInChI=1S/C16H28N2O2S/c1-11(18-21-14(5,6)7)15-8-16(9-15,10-15)17-12(19)20-13(2,3)4/h8-10H2,1-7H3,(H,17,19)
InChIKeyLMNIOQFUYIEVND-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 174004137) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID174004137
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Nametert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(=NSC(C)(C)C)C12CC(NC(=O)OC(C)(C)C)(C1)C2
InChIInChI=1S/C16H28N2O2S/c1-11(18-21-14(5,6)7)15-8-16(9-15,10-15)17-12(19)20-13(2,3)4/h8-10H2,1-7H3,(H,17,19)
InChIKeyLMNIOQFUYIEVND-UHFFFAOYSA-N
XLogP4.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
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-[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
tert-butyl N-(5-hydroxy-3-oxabicyclo[3.1.1]heptan-1-yl)carbamate
CID 163301402
4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
CID 161182407
tert-butyl N-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamate
CID 155957698
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
CID 170907920
tert-butyl N-(3-hydroxy-1-adamantyl)carbamate
CID 59134555
tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156832537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate (CID 174004137) is tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate is CC(=NSC(C)(C)C)C12CC(NC(=O)OC(C)(C)C)(C1)C2.
What is the InChIKey of tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is LMNIOQFUYIEVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-11(18-21-14(5,6)7)15-8-16(9-15,10-15)17-12(19)20-13(2,3)4/h8-10H2,1-7H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 312.48 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(N-tert-butylsulfanyl-C-methylcarbonimidoyl)-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 174004137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).