benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate

C30H32N2O4 — CID 25053999

IUPACbenzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate
SMILESO=C(CC(NCC(=O)N1CCC2(CC1)OCc1ccccc12)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H32N2O4/c33-28(32-17-15-30(16-18-32)26-14-8-7-13-25(26)22-36-30)20-31-27(24-11-5-2-6-12-24)19-29(34)35-21-23-9-3-1-4-10-23/h1-14,27,31H,15-22H2
InChIKeyCFPZRHQYYNSKDH-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.50
Rot. Bonds8

About benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate

benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate (PubChem CID 25053999) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate
PubChem CID25053999
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Namebenzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate
SMILESO=C(CC(NCC(=O)N1CCC2(CC1)OCc1ccccc12)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H32N2O4/c33-28(32-17-15-30(16-18-32)26-14-8-7-13-25(26)22-36-30)20-31-27(24-11-5-2-6-12-24)19-29(34)35-21-23-9-3-1-4-10-23/h1-14,27,31H,15-22H2
InChIKeyCFPZRHQYYNSKDH-UHFFFAOYSA-N
XLogP4.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate?
The IUPAC name of benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate (CID 25053999) is benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate?
The canonical SMILES for benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate is O=C(CC(NCC(=O)N1CCC2(CC1)OCc1ccccc12)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate?
The InChIKey is CFPZRHQYYNSKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c33-28(32-17-15-30(16-18-32)26-14-8-7-13-25(26)22-36-30)20-31-27(24-11-5-2-6-12-24)19-29(34)35-21-23-9-3-1-4-10-23/h1-14,27,31H,15-22H2.
What are the key properties of benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate?
benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate has a molecular weight of 484.60 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 25053999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).