4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid

C12H17F3N2O4 — CID 114490414

IUPAC4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
SMILESCOCCC(NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-21-7-4-9(10(18)19)16-11(20)17-5-2-8(3-6-17)12(13,14)15/h2,9H,3-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyKCXPXQUMDCGLFP-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.38
Rot. Bonds5

About 4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid

4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid (PubChem CID 114490414) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
PubChem CID114490414
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
SMILESCOCCC(NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-21-7-4-9(10(18)19)16-11(20)17-5-2-8(3-6-17)12(13,14)15/h2,9H,3-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyKCXPXQUMDCGLFP-UHFFFAOYSA-N
XLogP1.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid (CID 114490414) is 4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid is COCCC(NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
The InChIKey is KCXPXQUMDCGLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-21-7-4-9(10(18)19)16-11(20)17-5-2-8(3-6-17)12(13,14)15/h2,9H,3-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid has a molecular weight of 310.27 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 114490414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).