2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid

C16H21NO3 — CID 122065781

IUPAC2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCC(C)(c2ccccc2)CC1
InChIInChI=1S/C16H21NO3/c1-12(15(19)20)14(18)17-10-8-16(2,9-11-17)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,19,20)
InChIKeyCEGVYAZJXADXKP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.29
Rot. Bonds3

About 2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid

2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid (PubChem CID 122065781) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid
PubChem CID122065781
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCC(C)(c2ccccc2)CC1
InChIInChI=1S/C16H21NO3/c1-12(15(19)20)14(18)17-10-8-16(2,9-11-17)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,19,20)
InChIKeyCEGVYAZJXADXKP-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120549987
4-methyl-N,N,4-triphenylpiperidine-1-carboxamide
CID 21022116
3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898816
2,2-dimethyl-1-(4-methyl-4-phenylpiperidin-1-yl)propan-1-one
CID 142910401
(E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one
CID 174192675
4-methyl-4-phenyl-1-prop-1-en-2-ylpiperidine
CID 145156044
(2-methoxy-4-propan-2-yloxyphenyl)-(4-methyl-4-phenylpiperidin-1-yl)methanone
CID 138473872
2-(4-chlorophenyl)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)propan-1-one
CID 11717371
3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid
CID 114898383
2-methylbutan-2-yl 4-methyl-4-phenylpiperidine-1-carboxylate
CID 174192661
1-[2-(methylamino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 62639706
3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 120549983

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid (CID 122065781) is 2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCC(C)(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid?
The InChIKey is CEGVYAZJXADXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(15(19)20)14(18)17-10-8-16(2,9-11-17)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid?
2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid is sourced from PubChem (CID 122065781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).