2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid

C16H17NO3 — CID 104595377

IUPAC2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)C#Cc1ccccc1
InChIInChI=1S/C16H17NO3/c1-16(15(19)20)11-5-6-12-17(16)14(18)10-9-13-7-3-2-4-8-13/h2-4,7-8H,5-6,11-12H2,1H3,(H,19,20)
InChIKeyOILDOOKFANMIII-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.89
Rot. Bonds1

About 2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid

2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid (PubChem CID 104595377) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid
PubChem CID104595377
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)C#Cc1ccccc1
InChIInChI=1S/C16H17NO3/c1-16(15(19)20)11-5-6-12-17(16)14(18)10-9-13-7-3-2-4-8-13/h2-4,7-8H,5-6,11-12H2,1H3,(H,19,20)
InChIKeyOILDOOKFANMIII-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dihydroisoindole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104598178
1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597765
2-methyl-1-(5-oxo-5-phenylpentanoyl)piperidine-2-carboxylic acid
CID 91839356
1-[2-(2-chlorophenyl)acetyl]-2-methylpiperidine-2-carboxylic acid
CID 104595397
1-(2-anilinoacetyl)-2-methylpiperidine-2-carboxylic acid
CID 104597298
1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid
CID 104595208
2-methyl-1-[(2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 104597875
1-(3-amino-2-phenylpropanoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597324
1-(2,3-dihydroindole-1-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104597842
1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595372
1-(1H-indole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595380
1-(1-ethylpyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104594637

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid (CID 104595377) is 2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)C#Cc1ccccc1.
What is the InChIKey of 2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid?
The InChIKey is OILDOOKFANMIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(15(19)20)11-5-6-12-17(16)14(18)10-9-13-7-3-2-4-8-13/h2-4,7-8H,5-6,11-12H2,1H3,(H,19,20).
What are the key properties of 2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid?
2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 104595377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).