tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate

C20H25Cl2NO3 — CID 163711978

IUPACtert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
SMILESCC(=O)/C=C/C1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25Cl2NO3/c1-14(24)7-8-20(15-5-6-16(21)17(22)13-15)9-11-23(12-10-20)18(25)26-19(2,3)4/h5-8,13H,9-12H2,1-4H3/b8-7+
InChIKeyKKAPRHYOSXHBSZ-BQYQJAHWSA-N
MW398.33 g/mol
LogP5.41
Rot. Bonds3

About tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate

tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate (PubChem CID 163711978) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
PubChem CID163711978
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC Nametert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
SMILESCC(=O)/C=C/C1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25Cl2NO3/c1-14(24)7-8-20(15-5-6-16(21)17(22)13-15)9-11-23(12-10-20)18(25)26-19(2,3)4/h5-8,13H,9-12H2,1-4H3/b8-7+
InChIKeyKKAPRHYOSXHBSZ-BQYQJAHWSA-N
XLogP5.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
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CID 66975523
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CID 71024664
tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668
tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene
CID 156723494
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate (CID 163711978) is tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate is CC(=O)/C=C/C1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate?
The InChIKey is KKAPRHYOSXHBSZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H25Cl2NO3/c1-14(24)7-8-20(15-5-6-16(21)17(22)13-15)9-11-23(12-10-20)18(25)26-19(2,3)4/h5-8,13H,9-12H2,1-4H3/b8-7+.
What are the key properties of tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate has a molecular weight of 398.33 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 163711978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).