benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate

C17H22N2O3 — CID 23150697

IUPACbenzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
SMILESNC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C17H22N2O3/c18-14(20)16-6-9-17(10-7-16,11-8-16)19-15(21)22-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,18,20)(H,19,21)
InChIKeyHFWJGNBBXPCNOF-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.49
Rot. Bonds4

About benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate

benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate (PubChem CID 23150697) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
PubChem CID23150697
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namebenzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
SMILESNC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C17H22N2O3/c18-14(20)16-6-9-17(10-7-16,11-8-16)19-15(21)22-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,18,20)(H,19,21)
InChIKeyHFWJGNBBXPCNOF-UHFFFAOYSA-N
XLogP2.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
CID 160751421
benzyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate
CID 171157569
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
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-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121357
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-(1-carbamoyl-2,3-dihydroinden-1-yl)carbamate
CID 67850234
benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121359
benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130431169

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate?
The IUPAC name of benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate (CID 23150697) is benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate.
What is the SMILES notation for benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate?
The canonical SMILES for benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate is NC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)CC2.
What is the InChIKey of benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate?
The InChIKey is HFWJGNBBXPCNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c18-14(20)16-6-9-17(10-7-16,11-8-16)19-15(21)22-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,18,20)(H,19,21).
What are the key properties of benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate?
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate has a molecular weight of 302.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate is sourced from PubChem (CID 23150697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).