tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate

C30H50N4O5 — CID 159386808

IUPACtert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12CCC(C#N)(CC1)CC2.CC(C)(C)OC(=O)NCC12CCC(C(N)=O)(CC1)CC2
InChIInChI=1S/C15H26N2O3.C15H24N2O2/c1-13(2,3)20-12(19)17-10-14-4-7-15(8-5-14,9-6-14)11(16)18;1-13(2,3)19-12(18)17-11-15-7-4-14(10-16,5-8-15)6-9-15/h4-10H2,1-3H3,(H2,16,18)(H,17,19);4-9,11H2,1-3H3,(H,17,18)
InChIKeyLLPFMLPZNJPMQT-UHFFFAOYSA-N
MW546.75 g/mol
LogP5.71
Rot. Bonds5

About tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate

tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate (PubChem CID 159386808) has the molecular formula C30H50N4O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate
PubChem CID159386808
Molecular FormulaC30H50N4O5
Molecular Weight546.75 g/mol
Exact Mass546.38
IUPAC Nametert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12CCC(C#N)(CC1)CC2.CC(C)(C)OC(=O)NCC12CCC(C(N)=O)(CC1)CC2
InChIInChI=1S/C15H26N2O3.C15H24N2O2/c1-13(2,3)20-12(19)17-10-14-4-7-15(8-5-14,9-6-14)11(16)18;1-13(2,3)19-12(18)17-11-15-7-4-14(10-16,5-8-15)6-9-15/h4-10H2,1-3H3,(H2,16,18)(H,17,19);4-9,11H2,1-3H3,(H,17,18)
InChIKeyLLPFMLPZNJPMQT-UHFFFAOYSA-N
XLogP5.71
TPSA143.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-(2-aminoacetyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 171767514
tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 159887949
4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate
CID 157292217
tert-butyl N-[[5-(aminomethyl)-1-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 125461960
tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate
CID 163947418
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
methyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]methylamino]acetate
CID 139401080
tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate
CID 170299111
tert-butyl N-[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methyl]carbamate
CID 155895291

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate (CID 159386808) is tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate is CC(C)(C)OC(=O)NCC12CCC(C#N)(CC1)CC2.CC(C)(C)OC(=O)NCC12CCC(C(N)=O)(CC1)CC2.
What is the InChIKey of tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate?
The InChIKey is LLPFMLPZNJPMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3.C15H24N2O2/c1-13(2,3)20-12(19)17-10-14-4-7-15(8-5-14,9-6-14)11(16)18;1-13(2,3)19-12(18)17-11-15-7-4-14(10-16,5-8-15)6-9-15/h4-10H2,1-3H3,(H2,16,18)(H,17,19);4-9,11H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate?
tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate has a molecular weight of 546.75 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate is sourced from PubChem (CID 159386808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).