benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate

C27H39N3O3 — CID 141121359

IUPACbenzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate
SMILESO=C(NC12CCC(C(=O)N3CCC(N4CCCCC4)CC3)(CC1)CC2)OCc1ccccc1
InChIInChI=1S/C27H39N3O3/c31-24(30-19-9-23(10-20-30)29-17-5-2-6-18-29)26-11-14-27(15-12-26,16-13-26)28-25(32)33-21-22-7-3-1-4-8-22/h1,3-4,7-8,23H,2,5-6,9-21H2,(H,28,32)
InChIKeyFKDZYXVULXJYFF-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.48
Rot. Bonds5

About benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate

benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 141121359) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID141121359
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Namebenzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate
SMILESO=C(NC12CCC(C(=O)N3CCC(N4CCCCC4)CC3)(CC1)CC2)OCc1ccccc1
InChIInChI=1S/C27H39N3O3/c31-24(30-19-9-23(10-20-30)29-17-5-2-6-18-29)26-11-14-27(15-12-26,16-13-26)28-25(32)33-21-22-7-3-1-4-8-22/h1,3-4,7-8,23H,2,5-6,9-21H2,(H,28,32)
InChIKeyFKDZYXVULXJYFF-UHFFFAOYSA-N
XLogP4.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

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Related Compounds

benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121357
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
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-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
N-benzyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 71192982
(2S)-2-amino-3-phenyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 119842941
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate (CID 141121359) is benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate is O=C(NC12CCC(C(=O)N3CCC(N4CCCCC4)CC3)(CC1)CC2)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is FKDZYXVULXJYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c31-24(30-19-9-23(10-20-30)29-17-5-2-6-18-29)26-11-14-27(15-12-26,16-13-26)28-25(32)33-21-22-7-3-1-4-8-22/h1,3-4,7-8,23H,2,5-6,9-21H2,(H,28,32).
What are the key properties of benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate?
benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 453.63 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 141121359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).