tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate

C21H31BrN2O5 — CID 24551284

IUPACtert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(Br)c(CCNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C21H31BrN2O5/c1-21(2,3)29-20(26)24-10-6-7-15(13-24)19(25)23-9-8-14-11-17(27-4)18(28-5)12-16(14)22/h11-12,15H,6-10,13H2,1-5H3,(H,23,25)
InChIKeyNUBGHQFEWYKQIB-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 24551284) has the molecular formula C21H31BrN2O5 and a molecular weight of 471.39 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID24551284
Molecular FormulaC21H31BrN2O5
Molecular Weight471.39 g/mol
Exact Mass470.14
IUPAC Nametert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(Br)c(CCNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C21H31BrN2O5/c1-21(2,3)29-20(26)24-10-6-7-15(13-24)19(25)23-9-8-14-11-17(27-4)18(28-5)12-16(14)22/h11-12,15H,6-10,13H2,1-5H3,(H,23,25)
InChIKeyNUBGHQFEWYKQIB-UHFFFAOYSA-N
XLogP3.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 18116301
tert-butyl (3R)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 31327704
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55639950
tert-butyl 3-[2-(2-oxoazepan-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 55688927
1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443330
tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 75478447
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26993493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate (CID 24551284) is tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate is COc1cc(Br)c(CCNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1OC.
What is the InChIKey of tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is NUBGHQFEWYKQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O5/c1-21(2,3)29-20(26)24-10-6-7-15(13-24)19(25)23-9-8-14-11-17(27-4)18(28-5)12-16(14)22/h11-12,15H,6-10,13H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 471.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 24551284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).