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

C19H24FNO5 — CID 176761680

IUPAC1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1C=C(c2ccc(F)cc2CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24FNO5/c1-19(2,3)26-18(24)21-8-7-12(10-16(21)17(23)25-4)15-6-5-14(20)9-13(15)11-22/h5-6,9-10,16,22H,7-8,11H2,1-4H3
InChIKeyUOSODCRVDNDWKX-UHFFFAOYSA-N
MW365.40 g/mol
LogP2.88
Rot. Bonds3

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

1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (PubChem CID 176761680) has the molecular formula C19H24FNO5 and a molecular weight of 365.40 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
PubChem CID176761680
Molecular FormulaC19H24FNO5
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1C=C(c2ccc(F)cc2CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24FNO5/c1-19(2,3)26-18(24)21-8-7-12(10-16(21)17(23)25-4)15-6-5-14(20)9-13(15)11-22/h5-6,9-10,16,22H,7-8,11H2,1-4H3
InChIKeyUOSODCRVDNDWKX-UHFFFAOYSA-N
XLogP2.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R)-4-hydroxy-2,5-dihydropyrrole-1,2-dicarboxylate
CID 167175956
1-O-tert-butyl 2-O-methyl 4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 68729822
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 67387068
1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
CID 90420658
tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium
CID 150311174
tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 145138549
1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
CID 161164468
1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 67396545
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (CID 176761680) is 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)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-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is COC(=O)C1C=C(c2ccc(F)cc2CO)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The InChIKey is UOSODCRVDNDWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO5/c1-19(2,3)26-18(24)21-8-7-12(10-16(21)17(23)25-4)15-6-5-14(20)9-13(15)11-22/h5-6,9-10,16,22H,7-8,11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate has a molecular weight of 365.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is sourced from PubChem (CID 176761680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).