tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate

C15H23BrN2O2 — CID 175068445

IUPACtert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate
SMILESCc1c(Br)c[nH]c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H23BrN2O2/c1-10-12(16)9-17-13(10)11-5-7-18(8-6-11)14(19)20-15(2,3)4/h9,11,17H,5-8H2,1-4H3
InChIKeyBDPCUFBTBJIPJQ-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.20
Rot. Bonds1

About tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate (PubChem CID 175068445) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate
PubChem CID175068445
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Nametert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate
SMILESCc1c(Br)c[nH]c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H23BrN2O2/c1-10-12(16)9-17-13(10)11-5-7-18(8-6-11)14(19)20-15(2,3)4/h9,11,17H,5-8H2,1-4H3
InChIKeyBDPCUFBTBJIPJQ-UHFFFAOYSA-N
XLogP4.20
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-(3,4-dimethyl-1H-indol-5-yl)piperidine-1-carboxylate
CID 142594147
tert-butyl 4-(2,5-dimethyl-1H-imidazol-4-yl)piperidine-1-carboxylate
CID 89492306
tert-butyl 4-(2-oxo-1H-pyrimidin-5-yl)piperidine-1-carboxylate
CID 164662482
tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate
CID 132820170
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491
tert-butyl 4-(5-methyl-2H-indazol-3-yl)piperidine-1-carboxylate
CID 167016405
tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate
CID 175066226
tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 66509374
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate
CID 121339633

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate (CID 175068445) is tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate is Cc1c(Br)c[nH]c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate?
The InChIKey is BDPCUFBTBJIPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-10-12(16)9-17-13(10)11-5-7-18(8-6-11)14(19)20-15(2,3)4/h9,11,17H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate has a molecular weight of 343.27 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175068445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).