5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid

C16H21NO3 — CID 122117477

IUPAC5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C16H21NO3/c1-11-8-14(16(19)20)10-17(9-11)15(18)12(2)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,19,20)/t11?,12-,14?/m0/s1
InChIKeyVASNZLWEQYUMNK-LXVYMNJGSA-N
MW275.35 g/mol
LogP2.36
Rot. Bonds3

About 5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid

5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid (PubChem CID 122117477) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
PubChem CID122117477
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C16H21NO3/c1-11-8-14(16(19)20)10-17(9-11)15(18)12(2)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,19,20)/t11?,12-,14?/m0/s1
InChIKeyVASNZLWEQYUMNK-LXVYMNJGSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118112
5-methyl-1-(2-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122120007
1-(2-benzamido-2-phenylacetyl)-5-methylpiperidine-3-carboxylic acid
CID 122119953
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
(2R)-2-phenyl-1-[4-[(2R)-2-phenylpropanoyl]piperazin-1-yl]propan-1-one
CID 94855656
1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122120013
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
1-(2,2-diphenylethyl)-5-methylpiperidine-3-carboxylic acid
CID 122125184
1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-phenylpropan-1-one
CID 146518635
5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119825
1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119308
1-[2-(4-fluorophenyl)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117274

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid (CID 122117477) is 5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)[C@@H](C)c2ccccc2)C1.
What is the InChIKey of 5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid?
The InChIKey is VASNZLWEQYUMNK-LXVYMNJGSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-8-14(16(19)20)10-17(9-11)15(18)12(2)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,19,20)/t11?,12-,14?/m0/s1.
What are the key properties of 5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid?
5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122117477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).