tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane

C25H42BrN3O2 — CID 162531698

IUPACtert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane
SMILESC/C=C(C)\C(=N/C)C1CCCC(c2cccc(Br)n2)N1C(=O)OC(C)(C)C.CC.CC
InChIInChI=1S/C21H30BrN3O2.2C2H6/c1-7-14(2)19(23-6)17-12-9-11-16(15-10-8-13-18(22)24-15)25(17)20(26)27-21(3,4)5;2*1-2/h7-8,10,13,16-17H,9,11-12H2,1-6H3;2*1-2H3/b14-7-,23-19+;;
InChIKeyYEEAJQIOCMBJFF-SVHNYZQPSA-N
MW496.53 g/mol
LogP7.76
Rot. Bonds3

About tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane

tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane (PubChem CID 162531698) has the molecular formula C25H42BrN3O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane
PubChem CID162531698
Molecular FormulaC25H42BrN3O2
Molecular Weight496.53 g/mol
Exact Mass495.25
IUPAC Nametert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane
SMILESC/C=C(C)\C(=N/C)C1CCCC(c2cccc(Br)n2)N1C(=O)OC(C)(C)C.CC.CC
InChIInChI=1S/C21H30BrN3O2.2C2H6/c1-7-14(2)19(23-6)17-12-9-11-16(15-10-8-13-18(22)24-15)25(17)20(26)27-21(3,4)5;2*1-2/h7-8,10,13,16-17H,9,11-12H2,1-6H3;2*1-2H3/b14-7-,23-19+;;
InChIKeyYEEAJQIOCMBJFF-SVHNYZQPSA-N
XLogP7.76
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 155978021
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl 4-[C-[(E)-but-2-en-2-yl]-N-methylcarbonimidoyl]azepane-1-carboxylate;ethane;ethene
CID 168886527
2-bromo-6-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 124641952
tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate
CID 166909960
tert-butyl (3R)-3-[(6-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 96889542
tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126653827
tert-butyl (6S)-2-[6-[methoxy(methyl)carbamoyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 166909965
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane (CID 162531698) is tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane is C/C=C(C)\C(=N/C)C1CCCC(c2cccc(Br)n2)N1C(=O)OC(C)(C)C.CC.CC.
What is the InChIKey of tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane?
The InChIKey is YEEAJQIOCMBJFF-SVHNYZQPSA-N. The full InChI is InChI=1S/C21H30BrN3O2.2C2H6/c1-7-14(2)19(23-6)17-12-9-11-16(15-10-8-13-18(22)24-15)25(17)20(26)27-21(3,4)5;2*1-2/h7-8,10,13,16-17H,9,11-12H2,1-6H3;2*1-2H3/b14-7-,23-19+;;.
What are the key properties of tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane?
tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane has a molecular weight of 496.53 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 162531698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).