phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C16H17F2NO4 — CID 102135671

IUPACphenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)C(F)(F)C1=CN(C(=O)Oc2ccccc2)CCC1
InChIInChI=1S/C16H17F2NO4/c1-2-22-14(20)16(17,18)12-7-6-10-19(11-12)15(21)23-13-8-4-3-5-9-13/h3-5,8-9,11H,2,6-7,10H2,1H3
InChIKeyYPZNRMMAHGPKFK-UHFFFAOYSA-N
MW325.31 g/mol
LogP3.36
Rot. Bonds4

About phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate

phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102135671) has the molecular formula C16H17F2NO4 and a molecular weight of 325.31 g/mol. Its IUPAC name is phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namephenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID102135671
Molecular FormulaC16H17F2NO4
Molecular Weight325.31 g/mol
Exact Mass325.11
IUPAC Namephenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)C(F)(F)C1=CN(C(=O)Oc2ccccc2)CCC1
InChIInChI=1S/C16H17F2NO4/c1-2-22-14(20)16(17,18)12-7-6-10-19(11-12)15(21)23-13-8-4-3-5-9-13/h3-5,8-9,11H,2,6-7,10H2,1H3
InChIKeyYPZNRMMAHGPKFK-UHFFFAOYSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 102135671) is phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)C(F)(F)C1=CN(C(=O)Oc2ccccc2)CCC1.
What is the InChIKey of phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YPZNRMMAHGPKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO4/c1-2-22-14(20)16(17,18)12-7-6-10-19(11-12)15(21)23-13-8-4-3-5-9-13/h3-5,8-9,11H,2,6-7,10H2,1H3.
What are the key properties of phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 325.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102135671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).