1-prop-2-ynoylpiperidine-4-carboxylic acid

C9H11NO3 — CID 24696023

IUPAC1-prop-2-ynoylpiperidine-4-carboxylic acid
SMILESC#CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C9H11NO3/c1-2-8(11)10-5-3-7(4-6-10)9(12)13/h1,7H,3-6H2,(H,12,13)
InChIKeyFPOSRSONOAPPCB-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.06
Rot. Bonds1

About 1-prop-2-ynoylpiperidine-4-carboxylic acid

1-prop-2-ynoylpiperidine-4-carboxylic acid (PubChem CID 24696023) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-prop-2-ynoylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-ynoylpiperidine-4-carboxylic acid
PubChem CID24696023
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-prop-2-ynoylpiperidine-4-carboxylic acid
SMILESC#CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C9H11NO3/c1-2-8(11)10-5-3-7(4-6-10)9(12)13/h1,7H,3-6H2,(H,12,13)
InChIKeyFPOSRSONOAPPCB-UHFFFAOYSA-N
XLogP-0.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.06
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-Acetylpiperidine-4-carboxylic acid
CID 117255
1-(Methoxycarbonyl)piperidine-4-carboxylic acid
CID 1490569
1-Formyl-4-piperidinecarboxylic Acid
CID 2759232
1-Propionyl-4-piperidinecarboxylic acid
CID 685155
1-(3-Methylbutanoyl)-4-piperidinecarboxylic acid
CID 16769238
1-(2-Methylpropanoyl)piperidine-4-carboxylic acid
CID 16770959
1-Acetyl-4-methylpiperidine-4-carboxylic acid
CID 19361808
1-(Carbonofluoridoyl)piperidine-4-carboxylic acid
CID 143488886
1-[4-[Acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid
CID 14896511
1-Ethylpiperidine-4-carboxylic acid
CID 18783773
1-(Cyclopropylcarbonyl)piperidine-4-carboxylic acid
CID 8902915
1-(2,2,2-Trifluoroacetyl)piperidine-4-carboxylic acid
CID 4552138

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynoylpiperidine-4-carboxylic acid?
The IUPAC name of 1-prop-2-ynoylpiperidine-4-carboxylic acid (CID 24696023) is 1-prop-2-ynoylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-prop-2-ynoylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-prop-2-ynoylpiperidine-4-carboxylic acid is C#CC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-prop-2-ynoylpiperidine-4-carboxylic acid?
The InChIKey is FPOSRSONOAPPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-8(11)10-5-3-7(4-6-10)9(12)13/h1,7H,3-6H2,(H,12,13).
What are the key properties of 1-prop-2-ynoylpiperidine-4-carboxylic acid?
1-prop-2-ynoylpiperidine-4-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynoylpiperidine-4-carboxylic acid is sourced from PubChem (CID 24696023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).