1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid

C14H22N2O3 — CID 114418501

IUPAC1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid
SMILESC#CC(C)NC(=O)N1CCCC(CCC)(C(=O)O)C1
InChIInChI=1S/C14H22N2O3/c1-4-7-14(12(17)18)8-6-9-16(10-14)13(19)15-11(3)5-2/h2,11H,4,6-10H2,1,3H3,(H,15,19)(H,17,18)
InChIKeyZIMUOHIXYFVDBZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.68
Rot. Bonds4

About 1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid

1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 114418501) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID114418501
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid
SMILESC#CC(C)NC(=O)N1CCCC(CCC)(C(=O)O)C1
InChIInChI=1S/C14H22N2O3/c1-4-7-14(12(17)18)8-6-9-16(10-14)13(19)15-11(3)5-2/h2,11H,4,6-10H2,1,3H3,(H,15,19)(H,17,18)
InChIKeyZIMUOHIXYFVDBZ-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-3-propylpiperidine-3-carboxylic acid
CID 63134362
1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114418629
1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-3-ethylpiperidine-3-carboxylic acid
CID 63136901
1-(3-methylpentan-2-ylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147482
1-[(2-amino-2-oxoethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 55165305
(3R)-3-propyl-1-(2-pyrrolidin-1-ylacetyl)piperidine-3-carboxylic acid
CID 97144655
(3R)-1-(cyclopentanecarbonyl)-3-propylpiperidine-3-carboxylic acid
CID 95017480
1-(3-methylbut-2-enylcarbamoyl)-3-propylpiperidine-3-carboxylic acid
CID 106191164
1-(2-methylpropoxycarbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63135724
3-ethyl-1-(4-methylpentan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136060
1-(cycloheptanecarbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63138101
1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 63140844

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid (CID 114418501) is 1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid is C#CC(C)NC(=O)N1CCCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is ZIMUOHIXYFVDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-7-14(12(17)18)8-6-9-16(10-14)13(19)15-11(3)5-2/h2,11H,4,6-10H2,1,3H3,(H,15,19)(H,17,18).
What are the key properties of 1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid?
1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 114418501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).