benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate

C21H30N2O5 — CID 166000369

IUPACbenzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(CNC(=O)OCc3ccccc3)(CC1)OC2
InChIInChI=1S/C21H30N2O5/c1-19(2,3)28-18(25)23-20-9-11-21(12-10-20,27-15-20)14-22-17(24)26-13-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyUWAPPPLPZQMTTB-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.52
Rot. Bonds5

About benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate

benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate (PubChem CID 166000369) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
PubChem CID166000369
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namebenzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(CNC(=O)OCc3ccccc3)(CC1)OC2
InChIInChI=1S/C21H30N2O5/c1-19(2,3)28-18(25)23-20-9-11-21(12-10-20,27-15-20)14-22-17(24)26-13-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyUWAPPPLPZQMTTB-UHFFFAOYSA-N
XLogP3.52
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[2-[[7-fluoro-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]ethyl]carbamate
CID 71150985
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[2-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]furan-2-yl]propan-2-yl]carbamate
CID 58430940
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972
benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate
CID 135742613
benzyl N-[[(2S)-2-(phenylsulfanylmethyl)oxiran-2-yl]methyl]carbamate
CID 90901736
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate (CID 166000369) is benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NC12CCC(CNC(=O)OCc3ccccc3)(CC1)OC2.
What is the InChIKey of benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate?
The InChIKey is UWAPPPLPZQMTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-19(2,3)28-18(25)23-20-9-11-21(12-10-20,27-15-20)14-22-17(24)26-13-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate?
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate has a molecular weight of 390.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate is sourced from PubChem (CID 166000369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).