2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid

C23H27NO5 — CID 6445059

IUPAC2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid
SMILESCOC1CCCNC1C(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23NO.C4H4O4/c1-21-17-13-8-14-20-19(17)18(15-9-4-2-5-10-15)16-11-6-3-7-12-16;5-3(6)1-2-4(7)8/h2-7,9-12,17-20H,8,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySRPJERCHPTUZLD-BTJKTKAUSA-N
MW397.47 g/mol
LogP3.30
Rot. Bonds6

About 2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid

2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid (PubChem CID 6445059) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid
PubChem CID6445059
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid
SMILESCOC1CCCNC1C(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23NO.C4H4O4/c1-21-17-13-8-14-20-19(17)18(15-9-4-2-5-10-15)16-11-6-3-7-12-16;5-3(6)1-2-4(7)8/h2-7,9-12,17-20H,8,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySRPJERCHPTUZLD-BTJKTKAUSA-N
XLogP3.30
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid?
The IUPAC name of 2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid (CID 6445059) is 2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid is COC1CCCNC1C(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid?
The InChIKey is SRPJERCHPTUZLD-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H23NO.C4H4O4/c1-21-17-13-8-14-20-19(17)18(15-9-4-2-5-10-15)16-11-6-3-7-12-16;5-3(6)1-2-4(7)8/h2-7,9-12,17-20H,8,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid?
2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid has a molecular weight of 397.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-methoxypiperidine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 6445059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).