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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Related Compounds

butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
butyl 2-(3-phenylpyrrolidin-1-yl)acetate
CID 51128738
[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone
CID 101197737
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221
lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide
CID 158073618
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
butyl (1R)-2-benzyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 101157458
tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
CID 124824615
1-[(2S,4R)-2-benzoyl-4-phenylpiperidin-1-yl]-2,2-diethylbutan-1-one
CID 131862864
butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 71204712

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).