ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate

C11H14F2N2O3 — CID 133102959

IUPACethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(CN)c1C(F)F
InChIInChI=1S/C11H14F2N2O3/c1-2-18-9(17)4-6-3-8(16)15-7(5-14)10(6)11(12)13/h3,11H,2,4-5,14H2,1H3,(H,15,16)
InChIKeyMKGUYPBCVNGILC-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.88
Rot. Bonds5

About ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate

ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate (PubChem CID 133102959) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
PubChem CID133102959
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Nameethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(CN)c1C(F)F
InChIInChI=1S/C11H14F2N2O3/c1-2-18-9(17)4-6-3-8(16)15-7(5-14)10(6)11(12)13/h3,11H,2,4-5,14H2,1H3,(H,15,16)
InChIKeyMKGUYPBCVNGILC-UHFFFAOYSA-N
XLogP0.88
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(difluoromethyl)-3-iodo-6-oxo-1H-pyridin-4-yl]acetate
CID 133103526
6-(aminomethyl)-5-(difluoromethyl)-4-(hydroxymethyl)-1H-pyridin-2-one
CID 118808520
ethyl 2-[3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridin-4-yl]acetate
CID 133103021
ethyl 2-[4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 133093261
ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate
CID 133104669
ethyl 2-[6-(difluoromethyl)-3-nitro-4-oxo-1H-pyridin-2-yl]acetate
CID 133103048
6-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 118853573
methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
CID 134671753
ethyl 2-[5-(difluoromethyl)-4-methyl-6-oxo-1H-pyridin-3-yl]acetate
CID 133103019
ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate
CID 133103191
ethyl 2-[3-methyl-6-oxo-2-(trifluoromethoxy)-1H-pyridin-4-yl]acetate
CID 134680788
ethyl 2-[6-chloro-3-(difluoromethyl)-2-methyl-4-pyridinyl]acetate
CID 134685552

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate (CID 133102959) is ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate is CCOC(=O)Cc1cc(=O)[nH]c(CN)c1C(F)F.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate?
The InChIKey is MKGUYPBCVNGILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-2-18-9(17)4-6-3-8(16)15-7(5-14)10(6)11(12)13/h3,11H,2,4-5,14H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate?
ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate has a molecular weight of 260.24 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate is sourced from PubChem (CID 133102959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).