3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid

C22H25NO4 — CID 5384144

IUPAC3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid
SMILESCN1CCC(C(c2ccccc2)c2ccccc2)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H21N.C4H4O4/c1-19-13-12-17(14-19)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,17-18H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKSYCPLLTIYLWJC-BTJKTKAUSA-N
MW367.45 g/mol
LogP3.48
Rot. Bonds5

About 3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid

3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid (PubChem CID 5384144) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid
PubChem CID5384144
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid
SMILESCN1CCC(C(c2ccccc2)c2ccccc2)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H21N.C4H4O4/c1-19-13-12-17(14-19)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,17-18H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKSYCPLLTIYLWJC-BTJKTKAUSA-N
XLogP3.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid?
The IUPAC name of 3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid (CID 5384144) is 3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid is CN1CCC(C(c2ccccc2)c2ccccc2)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid?
The InChIKey is KSYCPLLTIYLWJC-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H21N.C4H4O4/c1-19-13-12-17(14-19)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,17-18H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid?
3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid has a molecular weight of 367.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-methylpyrrolidine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 5384144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).