tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C23H34BrN3O4 — CID 55821411

IUPACtert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(C(=O)CNC(=O)c2cccc(Br)c2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34BrN3O4/c1-16(2)27(22(30)31-23(3,4)5)15-17-8-7-11-26(14-17)20(28)13-25-21(29)18-9-6-10-19(24)12-18/h6,9-10,12,16-17H,7-8,11,13-15H2,1-5H3,(H,25,29)
InChIKeyYKRVAWWNKOJDJT-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 55821411) has the molecular formula C23H34BrN3O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID55821411
Molecular FormulaC23H34BrN3O4
Molecular Weight496.45 g/mol
Exact Mass495.17
IUPAC Nametert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(C(=O)CNC(=O)c2cccc(Br)c2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34BrN3O4/c1-16(2)27(22(30)31-23(3,4)5)15-17-8-7-11-26(14-17)20(28)13-25-21(29)18-9-6-10-19(24)12-18/h6,9-10,12,16-17H,7-8,11,13-15H2,1-5H3,(H,25,29)
InChIKeyYKRVAWWNKOJDJT-UHFFFAOYSA-N
XLogP4.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-[2-[(2-ethoxybenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55825250
tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55825835
tert-butyl N-[[1-(4-fluorobenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826736
3-bromo-N-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 115966188
tert-butyl N-[[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55822568
tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate
CID 47796203
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-bromobenzamide
CID 51161836
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566373
3-bromo-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 119645286
tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796330
3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
CID 106671871
tert-butyl N-[[1-(1-phenylpyrazole-4-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 55821411) is tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(CC1CCCN(C(=O)CNC(=O)c2cccc(Br)c2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is YKRVAWWNKOJDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrN3O4/c1-16(2)27(22(30)31-23(3,4)5)15-17-8-7-11-26(14-17)20(28)13-25-21(29)18-9-6-10-19(24)12-18/h6,9-10,12,16-17H,7-8,11,13-15H2,1-5H3,(H,25,29).
What are the key properties of tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 496.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 55821411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).