methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate

C15H17Cl2NO2 — CID 176947442

IUPACmethyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate
SMILESCOC(=O)/C=C(/c1cc(Cl)ccc1Cl)C1CCNCC1
InChIInChI=1S/C15H17Cl2NO2/c1-20-15(19)9-12(10-4-6-18-7-5-10)13-8-11(16)2-3-14(13)17/h2-3,8-10,18H,4-7H2,1H3/b12-9+
InChIKeyQJZZOXCMJRHPBS-FMIVXFBMSA-N
MW314.21 g/mol
LogP3.55
Rot. Bonds3

About methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate

methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate (PubChem CID 176947442) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate
PubChem CID176947442
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Namemethyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate
SMILESCOC(=O)/C=C(/c1cc(Cl)ccc1Cl)C1CCNCC1
InChIInChI=1S/C15H17Cl2NO2/c1-20-15(19)9-12(10-4-6-18-7-5-10)13-8-11(16)2-3-14(13)17/h2-3,8-10,18H,4-7H2,1H3/b12-9+
InChIKeyQJZZOXCMJRHPBS-FMIVXFBMSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dichlorophenyl)-pyrrolidin-3-ylmethanone
CID 116568315
2,5-dichloro-N-piperidin-4-ylbenzamide
CID 43345741
(5-chloro-2-methoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568381
methyl 5-chloro-2-piperidin-4-ylbenzoate
CID 59662176
2,5-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689600
(5-chloro-2-fluorophenyl)-pyrrolidin-3-ylmethanone
CID 116916892
(5-chloro-2-propoxyphenyl)-piperidin-4-ylmethanone
CID 82550103
(5-chloro-2-methoxyphenyl)-[(3S)-piperidin-3-yl]methanone
CID 93188912
2,4-dichloro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119444290
methyl 4-chloro-2-(cyclopropanecarbonyl)benzoate
CID 162363879
methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate
CID 119960838
methyl (Z)-3-(4-chlorophenyl)-3-(2,2-difluorocyclopropyl)prop-2-enoate
CID 70873325

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate?
The IUPAC name of methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate (CID 176947442) is methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate is COC(=O)/C=C(/c1cc(Cl)ccc1Cl)C1CCNCC1.
What is the InChIKey of methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate?
The InChIKey is QJZZOXCMJRHPBS-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c1-20-15(19)9-12(10-4-6-18-7-5-10)13-8-11(16)2-3-14(13)17/h2-3,8-10,18H,4-7H2,1H3/b12-9+.
What are the key properties of methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate?
methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate has a molecular weight of 314.21 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,5-dichlorophenyl)-3-piperidin-4-ylprop-2-enoate is sourced from PubChem (CID 176947442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).