tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate

C18H25BrN2O3 — CID 69248323

IUPACtert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NCc1ccccc1Br
InChIInChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-11-7-6-10-15(21)16(22)20-12-13-8-4-5-9-14(13)19/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,20,22)
InChIKeyPMJAGOPCZIPWFI-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 69248323) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID69248323
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nametert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NCc1ccccc1Br
InChIInChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-11-7-6-10-15(21)16(22)20-12-13-8-4-5-9-14(13)19/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,20,22)
InChIKeyPMJAGOPCZIPWFI-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 52609920
tert-butyl 2-[(2-phenylmethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60557581
tert-butyl (2R)-2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 94809182
tert-butyl 2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51095422
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173162
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 141027104
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 69248323) is tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)NCc1ccccc1Br.
What is the InChIKey of tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is PMJAGOPCZIPWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-11-7-6-10-15(21)16(22)20-12-13-8-4-5-9-14(13)19/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 69248323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).