tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate

C16H23BrN2O2S — CID 142164342

IUPACtert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate
SMILES[H]/N=C(/c1scc(C)c1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H23BrN2O2S/c1-10-9-22-14(12(10)17)13(18)11-5-7-19(8-6-11)15(20)21-16(2,3)4/h9,11,18H,5-8H2,1-4H3/b18-13+
InChIKeyBPZMIHMDMUHHLG-QGOAFFKASA-N
MW387.34 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate

tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate (PubChem CID 142164342) has the molecular formula C16H23BrN2O2S and a molecular weight of 387.34 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate
PubChem CID142164342
Molecular FormulaC16H23BrN2O2S
Molecular Weight387.34 g/mol
Exact Mass386.07
IUPAC Nametert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate
SMILES[H]/N=C(/c1scc(C)c1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H23BrN2O2S/c1-10-9-22-14(12(10)17)13(18)11-5-7-19(8-6-11)15(20)21-16(2,3)4/h9,11,18H,5-8H2,1-4H3/b18-13+
InChIKeyBPZMIHMDMUHHLG-QGOAFFKASA-N
XLogP4.83
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate
CID 58817680
4-{(3-Bromo-thiophen-2-yl)-[(2,2,2-trifluoro-ethyl)-hydrazono]-methyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 72434555
tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate
CID 58817537
4-[(3-Bromo-thiophen-2-yl)-hydroxyimino-methyl]piperidine-1-carboxylic acid tert-butyl ester
CID 58817650
tert-butyl 4-[(E)-C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
CID 58817703
tert-butyl 4-[(E)-C-(3-bromo-4-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
CID 58817743
Tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate
CID 59121847
4-[(3-Bromo-thiophen-2-yl)-(methyl-hydrazono)-methyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 72434529
4-[1-(3-Bromo-5-methyl-thiophen-2-yl)-1-hydroxyimino-methyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 72434560
4-[1-(3-bromo-4-methyl-thiophen-2-yl)-1-hydroxyimino-methyl]-piperidine-1-carboxylic Acid tert-butyl Ester
CID 72434573
tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
CID 87460387
Tert-butyl 4-(3-bromothiophene-2-carboximidoyl)piperidine-1-carboxylate
CID 89040100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate (CID 142164342) is tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate is [H]/N=C(/c1scc(C)c1Br)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate?
The InChIKey is BPZMIHMDMUHHLG-QGOAFFKASA-N. The full InChI is InChI=1S/C16H23BrN2O2S/c1-10-9-22-14(12(10)17)13(18)11-5-7-19(8-6-11)15(20)21-16(2,3)4/h9,11,18H,5-8H2,1-4H3/b18-13+.
What are the key properties of tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate?
tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate has a molecular weight of 387.34 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-4-methylthiophene-2-carboximidoyl)piperidine-1-carboxylate is sourced from PubChem (CID 142164342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).