butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate

C25H29NO5 — CID 54391802

IUPACbutyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
SMILESCCCCOC(=O)C1CC(c2ccc(OC)cc2)CCN1C(=O)C(=O)c1ccccc1
InChIInChI=1S/C25H29NO5/c1-3-4-16-31-25(29)22-17-20(18-10-12-21(30-2)13-11-18)14-15-26(22)24(28)23(27)19-8-6-5-7-9-19/h5-13,20,22H,3-4,14-17H2,1-2H3
InChIKeyVHDRFSVTOGYOEK-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.00
Rot. Bonds8

About butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate

butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate (PubChem CID 54391802) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
PubChem CID54391802
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Namebutyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
SMILESCCCCOC(=O)C1CC(c2ccc(OC)cc2)CCN1C(=O)C(=O)c1ccccc1
InChIInChI=1S/C25H29NO5/c1-3-4-16-31-25(29)22-17-20(18-10-12-21(30-2)13-11-18)14-15-26(22)24(28)23(27)19-8-6-5-7-9-19/h5-13,20,22H,3-4,14-17H2,1-2H3
InChIKeyVHDRFSVTOGYOEK-UHFFFAOYSA-N
XLogP4.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
The IUPAC name of butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate (CID 54391802) is butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate.
What is the SMILES notation for butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
The canonical SMILES for butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate is CCCCOC(=O)C1CC(c2ccc(OC)cc2)CCN1C(=O)C(=O)c1ccccc1.
What is the InChIKey of butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
The InChIKey is VHDRFSVTOGYOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-3-4-16-31-25(29)22-17-20(18-10-12-21(30-2)13-11-18)14-15-26(22)24(28)23(27)19-8-6-5-7-9-19/h5-13,20,22H,3-4,14-17H2,1-2H3.
What are the key properties of butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate is sourced from PubChem (CID 54391802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).