tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate

C36H61ClN2O4 — CID 142252005

IUPACtert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate
SMILESC=CC(C)Cc1ccc(Cl)cc1/C=C/C(C)=C/C(=O)OCC.C=CN.CC.CC.CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H23ClO2.C11H21NO2.C2H5N.2C2H6/c1-5-14(3)11-16-9-10-18(20)13-17(16)8-7-15(4)12-19(21)22-6-2;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-2-3;2*1-2/h5,7-10,12-14H,1,6,11H2,2-4H3;9H,5-8H2,1-4H3;2H,1,3H2;2*1-2H3/b8-7+,15-12+;;;;
InChIKeyIISBDIRLFBBSIV-KOFUSOAPSA-N
MW621.35 g/mol
LogP10.02
Rot. Bonds7

About tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate

tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate (PubChem CID 142252005) has the molecular formula C36H61ClN2O4 and a molecular weight of 621.35 g/mol. Its IUPAC name is tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate
PubChem CID142252005
Molecular FormulaC36H61ClN2O4
Molecular Weight621.35 g/mol
Exact Mass620.43
IUPAC Nametert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate
SMILESC=CC(C)Cc1ccc(Cl)cc1/C=C/C(C)=C/C(=O)OCC.C=CN.CC.CC.CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H23ClO2.C11H21NO2.C2H5N.2C2H6/c1-5-14(3)11-16-9-10-18(20)13-17(16)8-7-15(4)12-19(21)22-6-2;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-2-3;2*1-2/h5,7-10,12-14H,1,6,11H2,2-4H3;9H,5-8H2,1-4H3;2H,1,3H2;2*1-2H3/b8-7+,15-12+;;;;
InChIKeyIISBDIRLFBBSIV-KOFUSOAPSA-N
XLogP10.02
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.35
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate
CID 142119200
tert-butyl 4-(2-methylbut-3-enyl)piperidine-1-carboxylate
CID 142324969
1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 70918383
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
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tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
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tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
CID 58222125
tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate
CID 142119446
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
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CID 58539874
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate?
The IUPAC name of tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate (CID 142252005) is tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate is C=CC(C)Cc1ccc(Cl)cc1/C=C/C(C)=C/C(=O)OCC.C=CN.CC.CC.CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate?
The InChIKey is IISBDIRLFBBSIV-KOFUSOAPSA-N. The full InChI is InChI=1S/C19H23ClO2.C11H21NO2.C2H5N.2C2H6/c1-5-14(3)11-16-9-10-18(20)13-17(16)8-7-15(4)12-19(21)22-6-2;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-2-3;2*1-2/h5,7-10,12-14H,1,6,11H2,2-4H3;9H,5-8H2,1-4H3;2H,1,3H2;2*1-2H3/b8-7+,15-12+;;;;.
What are the key properties of tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate?
tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate has a molecular weight of 621.35 g/mol, XLogP of 10.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 142252005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).