tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate

C18H25BrN2O3 — CID 166607251

IUPACtert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(Br)c(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H25BrN2O3/c1-12-5-6-14(19)15(11-12)20-16(22)13-7-9-21(10-8-13)17(23)24-18(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,20,22)
InChIKeyQZLDTFHLTJQHDX-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 166607251) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID166607251
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nametert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(Br)c(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H25BrN2O3/c1-12-5-6-14(19)15(11-12)20-16(22)13-7-9-21(10-8-13)17(23)24-18(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,20,22)
InChIKeyQZLDTFHLTJQHDX-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 4-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 29206094
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
methyl 4-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 113008293
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9257484
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate (CID 166607251) is tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate is Cc1ccc(Br)c(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is QZLDTFHLTJQHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-12-5-6-14(19)15(11-12)20-16(22)13-7-9-21(10-8-13)17(23)24-18(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-bromo-5-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 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 166607251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).