ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate

C10H12F2N2O3 — CID 133102494

IUPACethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(CN)c(=O)c1C(F)F
InChIInChI=1S/C10H12F2N2O3/c1-2-17-10(16)7-6(9(11)12)8(15)5(3-13)4-14-7/h4,9H,2-3,13H2,1H3,(H,14,15)
InChIKeyZOWOXDPIDUHNJZ-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.95
Rot. Bonds4

About ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate

ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate (PubChem CID 133102494) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
PubChem CID133102494
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Nameethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(CN)c(=O)c1C(F)F
InChIInChI=1S/C10H12F2N2O3/c1-2-17-10(16)7-6(9(11)12)8(15)5(3-13)4-14-7/h4,9H,2-3,13H2,1H3,(H,14,15)
InChIKeyZOWOXDPIDUHNJZ-UHFFFAOYSA-N
XLogP0.95
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 130085306
ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134667746
ethyl 4-methyl-3-propan-2-yl-1H-pyrrole-2-carboxylate
CID 10965427
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133101823
ethyl 5-amino-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093393
ethyl 2-[5-(difluoromethyl)-4-methyl-6-oxo-1H-pyridin-3-yl]acetate
CID 133103019
ethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 164851464
ethyl 2-[5-amino-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133093553
ethyl 5-(difluoromethyl)-2-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 133103325
ethyl 5-(aminomethyl)-4-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 133100784
ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate
CID 133102469
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate (CID 133102494) is ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate is CCOC(=O)c1[nH]cc(CN)c(=O)c1C(F)F.
What is the InChIKey of ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is ZOWOXDPIDUHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-2-17-10(16)7-6(9(11)12)8(15)5(3-13)4-14-7/h4,9H,2-3,13H2,1H3,(H,14,15).
What are the key properties of ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate has a molecular weight of 246.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 133102494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).