tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate

C16H24BrN3O2S — CID 58817537

IUPACtert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate
SMILESCN/N=C(/c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24BrN3O2S/c1-16(2,3)22-15(21)20-8-5-11(6-9-20)13(19-18-4)14-12(17)7-10-23-14/h7,10-11,18H,5-6,8-9H2,1-4H3/b19-13+
InChIKeyCZDFHKWJRSFUNU-CPNJWEJPSA-N
MW402.36 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate (PubChem CID 58817537) has the molecular formula C16H24BrN3O2S and a molecular weight of 402.36 g/mol. Its IUPAC name is tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate
PubChem CID58817537
Molecular FormulaC16H24BrN3O2S
Molecular Weight402.36 g/mol
Exact Mass401.08
IUPAC Nametert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate
SMILESCN/N=C(/c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24BrN3O2S/c1-16(2,3)22-15(21)20-8-5-11(6-9-20)13(19-18-4)14-12(17)7-10-23-14/h7,10-11,18H,5-6,8-9H2,1-4H3/b19-13+
InChIKeyCZDFHKWJRSFUNU-CPNJWEJPSA-N
XLogP4.08
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
4-[C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid
CID 74017953
4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid
CID 23112497
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate (CID 58817537) is tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate is CN/N=C(/c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate?
The InChIKey is CZDFHKWJRSFUNU-CPNJWEJPSA-N. The full InChI is InChI=1S/C16H24BrN3O2S/c1-16(2,3)22-15(21)20-8-5-11(6-9-20)13(19-18-4)14-12(17)7-10-23-14/h7,10-11,18H,5-6,8-9H2,1-4H3/b19-13+.
What are the key properties of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate has a molecular weight of 402.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(methylamino)carbonimidoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58817537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).