4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C12H16FNO4 — CID 11436791

IUPAC4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CC=C(C(=O)OC)C[C@H]1CF
InChIInChI=1S/C12H16FNO4/c1-3-6-18-12(16)14-5-4-9(11(15)17-2)7-10(14)8-13/h3-4,10H,1,5-8H2,2H3/t10-/m0/s1
InChIKeyKYKYTCJXJXAXPO-JTQLQIEISA-N
MW257.26 g/mol
LogP1.45
Rot. Bonds4

About 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 11436791) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID11436791
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CC=C(C(=O)OC)C[C@H]1CF
InChIInChI=1S/C12H16FNO4/c1-3-6-18-12(16)14-5-4-9(11(15)17-2)7-10(14)8-13/h3-4,10H,1,5-8H2,2H3/t10-/m0/s1
InChIKeyKYKYTCJXJXAXPO-JTQLQIEISA-N
XLogP1.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58781883
methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58782059
(2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91305791
(2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91464380
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 145783140
8-O-ethyl 2-O,3-O-dimethyl 8-azabicyclo[2.2.2]octa-2,5-diene-2,3,8-tricarboxylate
CID 321772
1-allyl 4-tert-butyl (2R)-2-methyl-3,6-dihydro-1,4(2H)-pyridinedicarboxylate
CID 10902032
1-allyl 4-ethyl (6S)-6-methyl-3,6-dihydro-1,4(2H)-pyridinedicarboxylate
CID 10912041
1-allyl 4-methyl (2R)-2-methyl-3,6-dihydro-1,4(2H)-pyridinedicarboxylate
CID 11107435
1-allyl 4-methyl (2S)-2-(methoxymethyl)-3,6-dihydro-1,4(2H)-pyridinedicarboxylate
CID 11219404
4-O-methyl 1-O-prop-2-enyl (2S)-2-propan-2-yl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 11334645
4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 11459441

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 11436791) is 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is C=CCOC(=O)N1CC=C(C(=O)OC)C[C@H]1CF.
What is the InChIKey of 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is KYKYTCJXJXAXPO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16FNO4/c1-3-6-18-12(16)14-5-4-9(11(15)17-2)7-10(14)8-13/h3-4,10H,1,5-8H2,2H3/t10-/m0/s1.
What are the key properties of 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 257.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 11436791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).