1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate

C27H33NO4 — CID 50994123

IUPAC1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO4/c1-3-20(2)25(29)26(30)28-19-11-10-16-23(28)27(31)32-24(22-14-8-5-9-15-22)18-17-21-12-6-4-7-13-21/h4-9,12-15,20,23-24H,3,10-11,16-19H2,1-2H3
InChIKeyIAJGGCXCYVPYCQ-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.90
Rot. Bonds9

About 1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate

1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 50994123) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID50994123
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO4/c1-3-20(2)25(29)26(30)28-19-11-10-16-23(28)27(31)32-24(22-14-8-5-9-15-22)18-17-21-12-6-4-7-13-21/h4-9,12-15,20,23-24H,3,10-11,16-19H2,1-2H3
InChIKeyIAJGGCXCYVPYCQ-UHFFFAOYSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of 1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 50994123) is 1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for 1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for 1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is IAJGGCXCYVPYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-3-20(2)25(29)26(30)28-19-11-10-16-23(28)27(31)32-24(22-14-8-5-9-15-22)18-17-21-12-6-4-7-13-21/h4-9,12-15,20,23-24H,3,10-11,16-19H2,1-2H3.
What are the key properties of 1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate?
1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 435.56 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylpropyl 1-(3-methyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 50994123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).