[(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate

C18H18FNO4 — CID 99814679

IUPAC[(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate
SMILESO=C(OC[C@@H]1CCCCO1)c1ccc(=O)n(-c2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO4/c19-14-5-7-15(8-6-14)20-11-13(4-9-17(20)21)18(22)24-12-16-3-1-2-10-23-16/h4-9,11,16H,1-3,10,12H2/t16-/m0/s1
InChIKeySCLQDTCEZBVMTQ-INIZCTEOSA-N
MW331.34 g/mol
LogP2.70
Rot. Bonds4

About [(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate

[(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate (PubChem CID 99814679) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is [(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate
PubChem CID99814679
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name[(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate
SMILESO=C(OC[C@@H]1CCCCO1)c1ccc(=O)n(-c2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO4/c19-14-5-7-15(8-6-14)20-11-13(4-9-17(20)21)18(22)24-12-16-3-1-2-10-23-16/h4-9,11,16H,1-3,10,12H2/t16-/m0/s1
InChIKeySCLQDTCEZBVMTQ-INIZCTEOSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

oxan-2-ylmethyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate
CID 102559255
[(2R)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate
CID 99814680
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857
ethyl 1-(4-ethoxycarbonylphenyl)-6-oxopyridine-3-carboxylate
CID 11278480
1-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 91945572
1-(4-methoxyphenyl)-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 97465078
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 715588
oxan-2-ylmethyl 3-fluoropyridine-4-carboxylate
CID 115645384
oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271843
oxan-2-ylmethyl 4-amino-3-methoxybenzoate
CID 104783910

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of [(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate (CID 99814679) is [(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for [(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for [(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate is O=C(OC[C@@H]1CCCCO1)c1ccc(=O)n(-c2ccc(F)cc2)c1.
What is the InChIKey of [(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate?
The InChIKey is SCLQDTCEZBVMTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-14-5-7-15(8-6-14)20-11-13(4-9-17(20)21)18(22)24-12-16-3-1-2-10-23-16/h4-9,11,16H,1-3,10,12H2/t16-/m0/s1.
What are the key properties of [(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate?
[(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 99814679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).