(E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine

C23H27NO5 — CID 86738223

IUPAC(E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine
SMILESCc1ccc(O[C@H]2CCN(C)C[C@H]2c2ccccc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23NO.C4H4O4/c1-15-8-10-17(11-9-15)21-19-12-13-20(2)14-18(19)16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h3-11,18-19H,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19-;/m0./s1
InChIKeyLOJSBOVKYQCJMS-DBHVVPLHSA-N
MW397.47 g/mol
LogP3.57
Rot. Bonds5

About (E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine

(E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine (PubChem CID 86738223) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine
PubChem CID86738223
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine
SMILESCc1ccc(O[C@H]2CCN(C)C[C@H]2c2ccccc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23NO.C4H4O4/c1-15-8-10-17(11-9-15)21-19-12-13-20(2)14-18(19)16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h3-11,18-19H,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19-;/m0./s1
InChIKeyLOJSBOVKYQCJMS-DBHVVPLHSA-N
XLogP3.57
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-(4-methoxyphenoxy)-1-methyl-3-phenylpiperidine;hydrochloride
CID 12788440
(3R,4S)-4-(4-fluorophenoxy)-1-methyl-3-phenylpiperidine
CID 12788468
bis(1-methyl-3-phenylpiperidin-4-yl) oxalate
CID 57154321
(3R,4R)-1-methyl-3-phenyl-4-(4-phenylmethoxyphenoxy)piperidine;hydrochloride
CID 70531581
(3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine
CID 12788471
(3S,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine
CID 54069966
(1-methyl-3-phenylpiperidin-4-yl) 3-methoxypropanoate
CID 3030759
(3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine
CID 54167138
1-methyl-3-phenylpiperidin-4-ol;hydrochloride
CID 70615066
but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine
CID 70513906
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate
CID 70531461

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine (CID 86738223) is (E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine is Cc1ccc(O[C@H]2CCN(C)C[C@H]2c2ccccc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine?
The InChIKey is LOJSBOVKYQCJMS-DBHVVPLHSA-N. The full InChI is InChI=1S/C19H23NO.C4H4O4/c1-15-8-10-17(11-9-15)21-19-12-13-20(2)14-18(19)16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h3-11,18-19H,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine?
(E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine has a molecular weight of 397.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine is sourced from PubChem (CID 86738223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).