tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate

C17H24BrNO3S — CID 104892466

IUPACtert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C(CC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C17H24BrNO3S/c1-11-7-8-19(16(21)22-17(2,3)4)12(9-11)10-13(20)14-5-6-15(18)23-14/h5-6,11-12H,7-10H2,1-4H3
InChIKeyATPSCDAIYDDDPO-UHFFFAOYSA-N
MW402.35 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate

tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate (PubChem CID 104892466) has the molecular formula C17H24BrNO3S and a molecular weight of 402.35 g/mol. Its IUPAC name is tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate
PubChem CID104892466
Molecular FormulaC17H24BrNO3S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Nametert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C(CC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C17H24BrNO3S/c1-11-7-8-19(16(21)22-17(2,3)4)12(9-11)10-13(20)14-5-6-15(18)23-14/h5-6,11-12H,7-10H2,1-4H3
InChIKeyATPSCDAIYDDDPO-UHFFFAOYSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724054
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 106633702
tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate
CID 114059616
tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate
CID 104892469
tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate
CID 173382245
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
(5-bromothiophen-2-yl)-(2,3-dimethylpyrrolidin-1-yl)methanone
CID 127431518
tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836433
tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate
CID 107256789
tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate
CID 138627634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate (CID 104892466) is tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)C(CC(=O)c2ccc(Br)s2)C1.
What is the InChIKey of tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is ATPSCDAIYDDDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3S/c1-11-7-8-19(16(21)22-17(2,3)4)12(9-11)10-13(20)14-5-6-15(18)23-14/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 402.35 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 104892466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).