benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate

C22H24BrNO3 — CID 130431169

IUPACbenzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
SMILESO=C(NC12CCC(c3ccc(Br)cc3)(CC1)[C@@H](O)C2)OCc1ccccc1
InChIInChI=1S/C22H24BrNO3/c23-18-8-6-17(7-9-18)22-12-10-21(11-13-22,14-19(22)25)24-20(26)27-15-16-4-2-1-3-5-16/h1-9,19,25H,10-15H2,(H,24,26)/t19-,21?,22?/m0/s1
InChIKeyCCFZJFCRTWIKMJ-KPQWGBOZSA-N
MW430.34 g/mol
LogP4.69
Rot. Bonds4

About benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate

benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 130431169) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID130431169
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Namebenzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
SMILESO=C(NC12CCC(c3ccc(Br)cc3)(CC1)[C@@H](O)C2)OCc1ccccc1
InChIInChI=1S/C22H24BrNO3/c23-18-8-6-17(7-9-18)22-12-10-21(11-13-22,14-19(22)25)24-20(26)27-15-16-4-2-1-3-5-16/h1-9,19,25H,10-15H2,(H,24,26)/t19-,21?,22?/m0/s1
InChIKeyCCFZJFCRTWIKMJ-KPQWGBOZSA-N
XLogP4.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.69
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
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
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
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
CID 101010410
benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121357
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate (CID 130431169) is benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate is O=C(NC12CCC(c3ccc(Br)cc3)(CC1)[C@@H](O)C2)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is CCFZJFCRTWIKMJ-KPQWGBOZSA-N. The full InChI is InChI=1S/C22H24BrNO3/c23-18-8-6-17(7-9-18)22-12-10-21(11-13-22,14-19(22)25)24-20(26)27-15-16-4-2-1-3-5-16/h1-9,19,25H,10-15H2,(H,24,26)/t19-,21?,22?/m0/s1.
What are the key properties of benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 430.34 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 130431169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).