ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate

C12H15F3N2O4 — CID 171898002

IUPACethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(N)nc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-2-21-9(19)5-7(18)10(20)6-3-4-8(16)17-11(6)12(13,14)15/h3-4,7,10,18,20H,2,5H2,1H3,(H2,16,17)
InChIKeyFJWIQAGZQHLBMK-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.03
Rot. Bonds5

About ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate

ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate (PubChem CID 171898002) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
PubChem CID171898002
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Nameethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(N)nc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-2-21-9(19)5-7(18)10(20)6-3-4-8(16)17-11(6)12(13,14)15/h3-4,7,10,18,20H,2,5H2,1H3,(H2,16,17)
InChIKeyFJWIQAGZQHLBMK-UHFFFAOYSA-N
XLogP1.03
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171897786
3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoic acid
CID 170824577
ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898254
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897738
ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate
CID 171898039
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate (CID 171898002) is ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(N)nc1C(F)(F)F.
What is the InChIKey of ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate?
The InChIKey is FJWIQAGZQHLBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-2-21-9(19)5-7(18)10(20)6-3-4-8(16)17-11(6)12(13,14)15/h3-4,7,10,18,20H,2,5H2,1H3,(H2,16,17).
What are the key properties of ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate?
ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate has a molecular weight of 308.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).