3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid

C25H29NO4 — CID 12804800

IUPAC3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc(Cc2ccccc2C2CCN(CC3CC3)C2)cc1
InChIInChI=1S/C21H25N.C4H4O4/c1-2-6-17(7-3-1)14-19-8-4-5-9-21(19)20-12-13-22(16-20)15-18-10-11-18;5-3(6)1-2-4(7)8/h1-9,18,20H,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPHYSVGATFIEUKY-WLHGVMLRSA-N
MW407.51 g/mol
LogP4.19
Rot. Bonds7

About 3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid

3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid (PubChem CID 12804800) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid
PubChem CID12804800
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc(Cc2ccccc2C2CCN(CC3CC3)C2)cc1
InChIInChI=1S/C21H25N.C4H4O4/c1-2-6-17(7-3-1)14-19-8-4-5-9-21(19)20-12-13-22(16-20)15-18-10-11-18;5-3(6)1-2-4(7)8/h1-9,18,20H,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPHYSVGATFIEUKY-WLHGVMLRSA-N
XLogP4.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.19
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-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid?
The IUPAC name of 3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid (CID 12804800) is 3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid?
The canonical SMILES for 3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc(Cc2ccccc2C2CCN(CC3CC3)C2)cc1.
What is the InChIKey of 3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid?
The InChIKey is PHYSVGATFIEUKY-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H25N.C4H4O4/c1-2-6-17(7-3-1)14-19-8-4-5-9-21(19)20-12-13-22(16-20)15-18-10-11-18;5-3(6)1-2-4(7)8/h1-9,18,20H,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid?
3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid has a molecular weight of 407.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylphenyl)-1-(cyclopropylmethyl)pyrrolidine;(E)-but-2-enedioic acid is sourced from PubChem (CID 12804800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).