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

C12H17F3N2O4 — CID 114490470

IUPAC2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O4/c1-21-7-6-17(8-10(18)19)11(20)16-4-2-9(3-5-16)12(13,14)15/h2H,3-8H2,1H3,(H,18,19)
InChIKeyRMBMGCWXRFKBCY-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.33
Rot. Bonds5

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

2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid (PubChem CID 114490470) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
PubChem CID114490470
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O4/c1-21-7-6-17(8-10(18)19)11(20)16-4-2-9(3-5-16)12(13,14)15/h2H,3-8H2,1H3,(H,18,19)
InChIKeyRMBMGCWXRFKBCY-UHFFFAOYSA-N
XLogP1.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[prop-2-enyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
CID 114490421
2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
CID 114490450
2-[cyclopropylmethyl-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
CID 114412142
2-[2-methoxyethyl-[3-(trifluoromethyl)piperidine-1-carbonyl]amino]acetic acid
CID 79272734
4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
CID 114490414
2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid
CID 114490393
2-[(2,2-dimethylmorpholine-4-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 79270357
2-[bis(2-methoxyethyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263711
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid
CID 114490381
2-[(3-methoxycarbonylpiperidine-1-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 115535207
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489735
5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 114490302

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid (CID 114490470) is 2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid is COCCN(CC(=O)O)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid?
The InChIKey is RMBMGCWXRFKBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-21-7-6-17(8-10(18)19)11(20)16-4-2-9(3-5-16)12(13,14)15/h2H,3-8H2,1H3,(H,18,19).
What are the key properties of 2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid?
2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid has a molecular weight of 310.27 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 114490470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).