tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate

C15H22BrNO2S — CID 164752773

IUPACtert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](c2ccc(Br)s2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H22BrNO2S/c1-10-5-6-11(12-7-8-13(16)20-12)17(9-10)14(18)19-15(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3/t10-,11+/m1/s1
InChIKeyLGWYAVGYBVRKBP-MNOVXSKESA-N
MW360.32 g/mol
LogP5.22
Rot. Bonds1

About tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate

tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate (PubChem CID 164752773) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate
PubChem CID164752773
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Nametert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](c2ccc(Br)s2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H22BrNO2S/c1-10-5-6-11(12-7-8-13(16)20-12)17(9-10)14(18)19-15(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3/t10-,11+/m1/s1
InChIKeyLGWYAVGYBVRKBP-MNOVXSKESA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 19365864
tert-butyl 2-bromo-4H,5H,6H,7H,8H-thieno[3,2-c]azepine-5-carboxylate
CID 138040895
Tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate
CID 91125867
tert-butyl 2-bromo-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556094
tert-Butyl 2-(thiophen-2-yl)piperidine-1-carboxylate
CID 10539786
tert-butyl 2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate
CID 17389889
1,1-dimethylethyl (2S)-4-[(5-bromo-2-thienyl)methyl]-2-methyl-1-piperazinecarboxylate
CID 57736711
Tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate
CID 58179516
Tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293787
Tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate
CID 58293805
Tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate
CID 58293817
Tert-butyl 3-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293821

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate (CID 164752773) is tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate is C[C@@H]1CC[C@@H](c2ccc(Br)s2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate?
The InChIKey is LGWYAVGYBVRKBP-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-10-5-6-11(12-7-8-13(16)20-12)17(9-10)14(18)19-15(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate?
tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate has a molecular weight of 360.32 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 164752773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).