2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid

C13H21F3N2O3 — CID 104686764

IUPAC2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
SMILESCC(CCCNC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C13H21F3N2O3/c1-9(11(19)20)4-2-6-17-12(21)18-7-3-5-10(8-18)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyVRARKUMAOQERHF-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.47
Rot. Bonds5

About 2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid

2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid (PubChem CID 104686764) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
PubChem CID104686764
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
SMILESCC(CCCNC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C13H21F3N2O3/c1-9(11(19)20)4-2-6-17-12(21)18-7-3-5-10(8-18)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyVRARKUMAOQERHF-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

Computed Properties (RDKit)

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

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Related Compounds

1-((Propan-2-yl)carbamoyl)piperidine-3-carboxylic acid
CID 42952304
1-(Cyclopentylcarbamoyl)piperidine-3-carboxylic acid
CID 43135693
(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
1-(2,2,2-Trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
CID 43135810
1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-3-carboxylic acid
CID 55010133
3-[1-(2,2,2-Trifluoroethylcarbamoyl)piperidin-4-yl]propanoic acid
CID 55049325
2-[1-(3,3,3-Trifluoropropylcarbamoyl)piperidin-3-yl]acetic acid
CID 55175147
1-[Methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-3-carboxylic acid
CID 60890649
1-[Propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-3-carboxylic acid
CID 61607356
1-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]piperidine-3-carboxylic acid
CID 61607662
3-[1-(2,2,2-Trifluoroethylcarbamoyl)piperidin-3-yl]propanoic acid
CID 61707336

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid (CID 104686764) is 2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid is CC(CCCNC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid?
The InChIKey is VRARKUMAOQERHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-9(11(19)20)4-2-6-17-12(21)18-7-3-5-10(8-18)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid?
2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]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 2-methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 104686764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).