benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate

C21H30N2O4 — CID 135397622

IUPACbenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C21H30N2O4/c1-19(2,3)27-18(25)23-21-12-9-20(10-13-21,11-14-21)22-17(24)26-15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyRIWWNLDZKJLHBY-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.28
Rot. Bonds4

About benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 135397622) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID135397622
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namebenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C21H30N2O4/c1-19(2,3)27-18(25)23-21-12-9-20(10-13-21,11-14-21)22-17(24)26-15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyRIWWNLDZKJLHBY-UHFFFAOYSA-N
XLogP4.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
CID 166000369
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl 3-[1-(phenylmethoxycarbonylamino)cyclopentyl]propanoate
CID 67428133
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate (CID 135397622) is benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate is CC(C)(C)OC(=O)NC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2.
What is the InChIKey of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is RIWWNLDZKJLHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-19(2,3)27-18(25)23-21-12-9-20(10-13-21,11-14-21)22-17(24)26-15-16-7-5-4-6-8-16/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]-1-bicyclo[2.2.2]octanyl]carbamate?
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 374.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 135397622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).