methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate

C21H23NO3 — CID 46420789

IUPACmethyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C21H23NO3/c1-16-8-6-7-11-18(16)19(23)22-14-12-21(13-15-22,20(24)25-2)17-9-4-3-5-10-17/h3-11H,12-15H2,1-2H3
InChIKeyCKKUKCHPXDYXOE-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.34
Rot. Bonds3

About methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate

methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate (PubChem CID 46420789) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate
PubChem CID46420789
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C21H23NO3/c1-16-8-6-7-11-18(16)19(23)22-14-12-21(13-15-22,20(24)25-2)17-9-4-3-5-10-17/h3-11H,12-15H2,1-2H3
InChIKeyCKKUKCHPXDYXOE-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
methyl 4-phenyl-1-(propan-2-ylcarbamoyl)piperidine-4-carboxylate
CID 87012984
methyl 1-(2,4-difluoro-6-hydroxybenzoyl)-4-phenylpiperidine-4-carboxylate
CID 71883421
1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433253
methyl 1-[2-(4-hydroxyphenyl)acetyl]-4-phenylpiperidine-4-carboxylate
CID 78838423
1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433466
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate
CID 171906384
methyl 1-[(2R)-oxolane-2-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 29362626
methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 29362687
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate (CID 46420789) is methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)c2ccccc2C)CC1.
What is the InChIKey of methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate?
The InChIKey is CKKUKCHPXDYXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-16-8-6-7-11-18(16)19(23)22-14-12-21(13-15-22,20(24)25-2)17-9-4-3-5-10-17/h3-11H,12-15H2,1-2H3.
What are the key properties of methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate?
methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 46420789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).