3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate

C27H34N2O3 — CID 54581495

IUPAC3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate
SMILESO=C(OCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C27H34N2O3/c30-26(25-12-6-16-29(25)20-22-8-2-1-3-9-22)31-19-7-15-28-17-13-27(14-18-28)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2/t25-/m1/s1
InChIKeyDUKUSQZYMOMRHM-RUZDIDTESA-N
MW434.58 g/mol
LogP4.11
Rot. Bonds7

About 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate

3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate (PubChem CID 54581495) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate
PubChem CID54581495
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate
SMILESO=C(OCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C27H34N2O3/c30-26(25-12-6-16-29(25)20-22-8-2-1-3-9-22)31-19-7-15-28-17-13-27(14-18-28)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2/t25-/m1/s1
InChIKeyDUKUSQZYMOMRHM-RUZDIDTESA-N
XLogP4.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate?
The IUPAC name of 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate (CID 54581495) is 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate is O=C(OCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1.
What is the InChIKey of 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate?
The InChIKey is DUKUSQZYMOMRHM-RUZDIDTESA-N. The full InChI is InChI=1S/C27H34N2O3/c30-26(25-12-6-16-29(25)20-22-8-2-1-3-9-22)31-19-7-15-28-17-13-27(14-18-28)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2/t25-/m1/s1.
What are the key properties of 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate?
3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl (2R)-1-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 54581495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).