(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one

C20H27NO5 — CID 56960042

IUPAC(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
SMILESCc1ccc(C(=O)[C@@H](C)CN2CCCCC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H23NO.C4H4O4/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;5-3(6)1-2-4(7)8/h6-9,14H,3-5,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m0./s1
InChIKeyUYUPYUXKXZIWIL-FXSDFHGDSA-N
MW361.44 g/mol
LogP3.01
Rot. Bonds6

About (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one

(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one (PubChem CID 56960042) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
PubChem CID56960042
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
SMILESCc1ccc(C(=O)[C@@H](C)CN2CCCCC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H23NO.C4H4O4/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;5-3(6)1-2-4(7)8/h6-9,14H,3-5,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m0./s1
InChIKeyUYUPYUXKXZIWIL-FXSDFHGDSA-N
XLogP3.01
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 67426641
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one
CID 12952312
(2R)-1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 76963739
1-(4-fluoro-3-methylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 82122225
(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232
2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 86638662
1-(6-chloronaphthalen-2-yl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952373
1-(6-chloro-3-pyridinyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 10825696
1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 71344000
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
1-(3-chloro-4-methoxyphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952367

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one (CID 56960042) is (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one is Cc1ccc(C(=O)[C@@H](C)CN2CCCCC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one?
The InChIKey is UYUPYUXKXZIWIL-FXSDFHGDSA-N. The full InChI is InChI=1S/C16H23NO.C4H4O4/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;5-3(6)1-2-4(7)8/h6-9,14H,3-5,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one?
(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one has a molecular weight of 361.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 56960042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).