3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid

C13H21F3N2O3 — CID 81067940

IUPAC3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N1CCC(C(F)(F)F)CC1)CC(=O)O
InChIInChI=1S/C13H21F3N2O3/c1-2-9(7-11(19)20)8-17-12(21)18-5-3-10(4-6-18)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyPCOLCDZRWUIVBM-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.47
Rot. Bonds5

About 3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid

3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid (PubChem CID 81067940) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
PubChem CID81067940
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N1CCC(C(F)(F)F)CC1)CC(=O)O
InChIInChI=1S/C13H21F3N2O3/c1-2-9(7-11(19)20)8-17-12(21)18-5-3-10(4-6-18)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyPCOLCDZRWUIVBM-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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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid (CID 81067940) is 3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid is CCC(CNC(=O)N1CCC(C(F)(F)F)CC1)CC(=O)O.
What is the InChIKey of 3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid?
The InChIKey is PCOLCDZRWUIVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-2-9(7-11(19)20)8-17-12(21)18-5-3-10(4-6-18)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid?
3-[[[4-(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-[[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81067940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).