1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

C19H23F2NO4 — CID 176761522

IUPAC1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1C=C(c2ccc(F)c(CF)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23F2NO4/c1-19(2,3)26-18(24)22-8-7-13(10-16(22)17(23)25-4)12-5-6-15(21)14(9-12)11-20/h5-6,9-10,16H,7-8,11H2,1-4H3
InChIKeyZVEMOYOYQLBALS-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.86
Rot. Bonds3

About 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (PubChem CID 176761522) has the molecular formula C19H23F2NO4 and a molecular weight of 367.39 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
PubChem CID176761522
Molecular FormulaC19H23F2NO4
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1C=C(c2ccc(F)c(CF)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23F2NO4/c1-19(2,3)26-18(24)22-8-7-13(10-16(22)17(23)25-4)12-5-6-15(21)14(9-12)11-20/h5-6,9-10,16H,7-8,11H2,1-4H3
InChIKeyZVEMOYOYQLBALS-UHFFFAOYSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate with MolForge

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Related Compounds

methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
CID 134939920
Methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018435
N(Boc2)Sec(Ph(3-CF3))-OMe
CID 146165397
methyl (2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylate
CID 5459684
methyl (2S,3S,6R)-3-methyl-2-phenyl-6-prop-2-enyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydropyridine-6-carboxylate
CID 49858846
2-[[4-(4-Fluorophenyl)cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 21090451
Methyl 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]propyl-formylamino]acetate
CID 57602538
tert-Butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 58808101
1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 59166746
Methyl[(tert-butoxycarbonyl)(3,5-difluorobenzyl)amino]acetate
CID 59581297
2-[2-(3-Fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 59721743
1-O-tert-butyl 2-O-methyl (2S)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 67555574

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (CID 176761522) is 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is COC(=O)C1C=C(c2ccc(F)c(CF)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The InChIKey is ZVEMOYOYQLBALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO4/c1-19(2,3)26-18(24)22-8-7-13(10-16(22)17(23)25-4)12-5-6-15(21)14(9-12)11-20/h5-6,9-10,16H,7-8,11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate has a molecular weight of 367.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-3-(fluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is sourced from PubChem (CID 176761522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).