3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

C12H19F3N2O4 — CID 103159563

IUPAC3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCOC(CNC(=O)N1CCCC(C(F)(F)F)C1)CC(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-21-9(5-10(18)19)6-16-11(20)17-4-2-3-8(7-17)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyJYETZCWKVMCBFQ-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.46
Rot. Bonds5

About 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 103159563) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID103159563
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCOC(CNC(=O)N1CCCC(C(F)(F)F)C1)CC(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-21-9(5-10(18)19)6-16-11(20)17-4-2-3-8(7-17)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyJYETZCWKVMCBFQ-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (CID 103159563) is 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is COC(CNC(=O)N1CCCC(C(F)(F)F)C1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is JYETZCWKVMCBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-21-9(5-10(18)19)6-16-11(20)17-4-2-3-8(7-17)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 103159563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).