tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate

C18H25BrN2O3 — CID 84554272

IUPACtert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c(Br)c1
InChIInChI=1S/C18H25BrN2O3/c1-12-7-8-15(14(19)10-12)20-16(22)13-6-5-9-21(11-13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,20,22)
InChIKeyXCXFHAAICVETJV-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 84554272) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID84554272
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nametert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c(Br)c1
InChIInChI=1S/C18H25BrN2O3/c1-12-7-8-15(14(19)10-12)20-16(22)13-6-5-9-21(11-13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,20,22)
InChIKeyXCXFHAAICVETJV-UHFFFAOYSA-N
XLogP4.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
N-(2-bromo-4-methylphenyl)cyclohexanecarboxamide
CID 3728666
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
N-(2-bromo-4-methylphenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 42948198
tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
methyl 4-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 113008293
tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 84554748
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
(3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 25490278
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate (CID 84554272) is tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate is Cc1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c(Br)c1.
What is the InChIKey of tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is XCXFHAAICVETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-12-7-8-15(14(19)10-12)20-16(22)13-6-5-9-21(11-13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 84554272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).