tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate

C20H28ClFN4O2 — CID 170030675

IUPACtert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C(N)=C(N)/C=C(\N)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C20H28ClFN4O2/c1-20(2,3)28-19(27)26-8-6-12(7-9-26)18(25)17(24)11-16(23)14-10-13(21)4-5-15(14)22/h4-5,10-12H,6-9,23-25H2,1-3H3/b16-11-,18-17+
InChIKeyHEFOLYYSVUWWIT-FBFUSSJBSA-N
MW410.92 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate

tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate (PubChem CID 170030675) has the molecular formula C20H28ClFN4O2 and a molecular weight of 410.92 g/mol. Its IUPAC name is tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate
PubChem CID170030675
Molecular FormulaC20H28ClFN4O2
Molecular Weight410.92 g/mol
Exact Mass410.19
IUPAC Nametert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C(N)=C(N)/C=C(\N)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C20H28ClFN4O2/c1-20(2,3)28-19(27)26-8-6-12(7-9-26)18(25)17(24)11-16(23)14-10-13(21)4-5-15(14)22/h4-5,10-12H,6-9,23-25H2,1-3H3/b16-11-,18-17+
InChIKeyHEFOLYYSVUWWIT-FBFUSSJBSA-N
XLogP3.55
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
Tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
CID 122207166
tert-Butyl 1-(2-chloro-6-fluorobenzyl)piperidin-4-ylcarbamate
CID 2796147
Tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate
CID 134158346
tert-butyl N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]carbamate
CID 9975698
Tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 58662793
Tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 66775155
Tert-butyl 4-(4-amino-2-chloro-5-fluorobenzyl)piperidine-1-carboxylate
CID 67194509
[3-Chloro-2-fluoro-5-(4-methyl-piperazin-1-ylmethyl)-benzyl]-carbamic acid tert-butyl ester
CID 68284159
[(S)-1-(3-Chloro-2-fluoro-phenyl)-2-dimethylamino-ethyl]-carbamic acid tert-butyl ester
CID 68284556
Tert-butyl 1-(4-chloro-3-fluorobenzyl)-4-piperidinylcarbamate
CID 68886889
tert-Butyl 4-(3-chloro-4-fluorobenzyl)-3-oxopiperazine-1-carboxylate
CID 69148085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate (CID 170030675) is tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C(N)=C(N)/C=C(\N)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate?
The InChIKey is HEFOLYYSVUWWIT-FBFUSSJBSA-N. The full InChI is InChI=1S/C20H28ClFN4O2/c1-20(2,3)28-19(27)26-8-6-12(7-9-26)18(25)17(24)11-16(23)14-10-13(21)4-5-15(14)22/h4-5,10-12H,6-9,23-25H2,1-3H3/b16-11-,18-17+.
What are the key properties of tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate?
tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate has a molecular weight of 410.92 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1E,3Z)-1,2,4-triamino-4-(5-chloro-2-fluorophenyl)buta-1,3-dienyl]piperidine-1-carboxylate is sourced from PubChem (CID 170030675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).