methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate

C19H24ClNO4 — CID 162639269

IUPACmethyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCCC1(C(=O)/C=C(\O)C(=O)OC)CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H24ClNO4/c1-3-19(17(23)12-16(22)18(24)25-2)7-9-21(10-8-19)13-14-5-4-6-15(20)11-14/h4-6,11-12,22H,3,7-10,13H2,1-2H3/b16-12-
InChIKeyXJCFJTQYBHKWBO-VBKFSLOCSA-N
MW365.86 g/mol
LogP3.52
Rot. Bonds6

About methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate

methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 162639269) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
PubChem CID162639269
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Namemethyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCCC1(C(=O)/C=C(\O)C(=O)OC)CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H24ClNO4/c1-3-19(17(23)12-16(22)18(24)25-2)7-9-21(10-8-19)13-14-5-4-6-15(20)11-14/h4-6,11-12,22H,3,7-10,13H2,1-2H3/b16-12-
InChIKeyXJCFJTQYBHKWBO-VBKFSLOCSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2z)-4-[1-Benzyl-4-(4-Chlorobenzyl)piperidin-4-Yl]-2-Hydroxy-4-Oxobut-2-Enoic Acid
CID 6479291
methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-fluorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
CID 162624723
methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
CID 162624722
methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
CID 162624726
methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
CID 162639261
3-[(3-Chloro-benzyl)-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid methyl ester
CID 54689305
Methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate
CID 69771645
methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
CID 162624725
(Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-1-hydroxy-1,4-dioxobut-2-en-2-olate
CID 164664335
4-(1-Benzyl-4-(4-chlorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 514098
methyl (Z)-4-[bis[(4-chlorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate
CID 60115036
Methyl 4-[bis[(4-chlorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate
CID 69771652

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (CID 162639269) is methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is CCC1(C(=O)/C=C(\O)C(=O)OC)CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is XJCFJTQYBHKWBO-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-3-19(17(23)12-16(22)18(24)25-2)7-9-21(10-8-19)13-14-5-4-6-15(20)11-14/h4-6,11-12,22H,3,7-10,13H2,1-2H3/b16-12-.
What are the key properties of methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 365.86 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 162639269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).