3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid

C13H21F3N2O3 — CID 81068653

IUPAC3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N1CCCC(C(F)(F)F)C1)CC(=O)O
InChIInChI=1S/C13H21F3N2O3/c1-2-9(6-11(19)20)7-17-12(21)18-5-3-4-10(8-18)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyWDYKMBFRNWIJOW-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.47
Rot. Bonds5

About 3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid

3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid (PubChem CID 81068653) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
PubChem CID81068653
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N1CCCC(C(F)(F)F)C1)CC(=O)O
InChIInChI=1S/C13H21F3N2O3/c1-2-9(6-11(19)20)7-17-12(21)18-5-3-4-10(8-18)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyWDYKMBFRNWIJOW-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Tert-butylcarbamoyl)piperidine-4-carboxylic acid
CID 894285
1-[(Propan-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 28512923
1-(Methylcarbamoyl)piperidine-4-carboxylic acid
CID 43135697
1-(3-Methylbutylcarbamoyl)piperidine-4-carboxylic acid
CID 28513136
2-{1-[(2-Methylpropyl)carbamoyl]piperidin-3-yl}acetic acid
CID 53625439
(2S)-2-[(4-ethylpiperidine-1-carbonyl)amino]-4,4-difluoropentanoic acid
CID 68165702
(2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid
CID 150587724
(4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 155483711
(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 155573677
1-(Butylcarbamoyl)piperidine-4-carboxylic acid
CID 16228478
1-(2,2,2-Trifluoroethylcarbamoyl)piperidine-4-carboxylic acid
CID 43135809
1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid
CID 55010134

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid (CID 81068653) is 3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid is CCC(CNC(=O)N1CCCC(C(F)(F)F)C1)CC(=O)O.
What is the InChIKey of 3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid?
The InChIKey is WDYKMBFRNWIJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-2-9(6-11(19)20)7-17-12(21)18-5-3-4-10(8-18)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid?
3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid has a molecular weight of 310.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81068653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).