benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate

C21H30N2O3 — CID 141121357

IUPACbenzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCCC(C)NC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C21H30N2O3/c1-3-16(2)22-18(24)20-9-12-21(13-10-20,14-11-20)23-19(25)26-15-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyDEIAYFAPCWOATP-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.92
Rot. Bonds6

About benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate

benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 141121357) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID141121357
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namebenzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCCC(C)NC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C21H30N2O3/c1-3-16(2)22-18(24)20-9-12-21(13-10-20,14-11-20)23-19(25)26-15-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyDEIAYFAPCWOATP-UHFFFAOYSA-N
XLogP3.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride
CID 160578481
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
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938
benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
CID 20663665

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate (CID 141121357) is benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate is CCC(C)NC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)CC2.
What is the InChIKey of benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is DEIAYFAPCWOATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-16(2)22-18(24)20-9-12-21(13-10-20,14-11-20)23-19(25)26-15-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate?
benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 358.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 141121357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).