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

C13H19F3N2O3 — CID 114490393

IUPAC2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)N1CC=C(C(F)(F)F)CC1)C(C)(C)C(=O)O
InChIInChI=1S/C13H19F3N2O3/c1-4-18(12(2,3)10(19)20)11(21)17-7-5-9(6-8-17)13(14,15)16/h5H,4,6-8H2,1-3H3,(H,19,20)
InChIKeyWWXDJBUTQGOIOR-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.49
Rot. Bonds3

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

2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 114490393) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid
PubChem CID114490393
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)N1CC=C(C(F)(F)F)CC1)C(C)(C)C(=O)O
InChIInChI=1S/C13H19F3N2O3/c1-4-18(12(2,3)10(19)20)11(21)17-7-5-9(6-8-17)13(14,15)16/h5H,4,6-8H2,1-3H3,(H,19,20)
InChIKeyWWXDJBUTQGOIOR-UHFFFAOYSA-N
XLogP2.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-methyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114489749
2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
CID 114490450
2-amino-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489854
2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid
CID 62967290
3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489807
2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
CID 114490470
2-[(4,4-dimethylpiperidine-1-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62930846
2-[prop-2-enyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
CID 114490421
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489735
4-amino-2,2-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114285671
2-[ethyl-(4-methoxypiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 62820761
2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 114489804

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid (CID 114490393) is 2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid is CCN(C(=O)N1CC=C(C(F)(F)F)CC1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is WWXDJBUTQGOIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-4-18(12(2,3)10(19)20)11(21)17-7-5-9(6-8-17)13(14,15)16/h5H,4,6-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid?
2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 308.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 114490393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).