ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate

C25H29NO4 — CID 102260716

IUPACethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CC(C(=O)c2ccc(C)cc2)C(c2ccccc2)N(C)C1
InChIInChI=1S/C25H29NO4/c1-5-30-24(29)25(18(3)27)15-21(23(28)20-13-11-17(2)12-14-20)22(26(4)16-25)19-9-7-6-8-10-19/h6-14,21-22H,5,15-16H2,1-4H3
InChIKeySMNMNRPGXBXFNM-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.01
Rot. Bonds6

About ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate

ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate (PubChem CID 102260716) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate
PubChem CID102260716
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Nameethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CC(C(=O)c2ccc(C)cc2)C(c2ccccc2)N(C)C1
InChIInChI=1S/C25H29NO4/c1-5-30-24(29)25(18(3)27)15-21(23(28)20-13-11-17(2)12-14-20)22(26(4)16-25)19-9-7-6-8-10-19/h6-14,21-22H,5,15-16H2,1-4H3
InChIKeySMNMNRPGXBXFNM-UHFFFAOYSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
CID 72761340
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 162905315
diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate
CID 12062650
ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate
CID 68880450

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate (CID 102260716) is ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate is CCOC(=O)C1(C(C)=O)CC(C(=O)c2ccc(C)cc2)C(c2ccccc2)N(C)C1.
What is the InChIKey of ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate?
The InChIKey is SMNMNRPGXBXFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-5-30-24(29)25(18(3)27)15-21(23(28)20-13-11-17(2)12-14-20)22(26(4)16-25)19-9-7-6-8-10-19/h6-14,21-22H,5,15-16H2,1-4H3.
What are the key properties of ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate?
ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-1-methyl-5-(4-methylbenzoyl)-6-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 102260716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).