1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid

C13H19F3N2O2 — CID 103371544

IUPAC1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(CC(C#N)C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O2/c1-2-4-12(11(19)20)5-3-6-18(9-12)8-10(7-17)13(14,15)16/h10H,2-6,8-9H2,1H3,(H,19,20)
InChIKeySXNUTPFTVBKZBM-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.66
Rot. Bonds5

About 1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid

1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 103371544) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID103371544
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(CC(C#N)C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O2/c1-2-4-12(11(19)20)5-3-6-18(9-12)8-10(7-17)13(14,15)16/h10H,2-6,8-9H2,1H3,(H,19,20)
InChIKeySXNUTPFTVBKZBM-UHFFFAOYSA-N
XLogP2.66
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519
1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 65254707
1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3-propylpiperidine-3-carboxylic acid
CID 106991436
1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 63140844
1-(4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 83158038
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-propylpiperidine-3-carboxylic acid
CID 63140475
1-(cyclohexylmethyl)-3-propylpiperidine-3-carboxylic acid
CID 63140989
1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid
CID 65097732
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
3-ethyl-1-(2-hydroxypropyl)piperidine-3-carboxylic acid
CID 63137169
(3R)-3-propyl-1-(2-pyrrolidin-1-ylacetyl)piperidine-3-carboxylic acid
CID 97144655
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 63141204

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid (CID 103371544) is 1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(CC(C#N)C(F)(F)F)C1.
What is the InChIKey of 1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is SXNUTPFTVBKZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-2-4-12(11(19)20)5-3-6-18(9-12)8-10(7-17)13(14,15)16/h10H,2-6,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid?
1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 103371544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).