dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate

C20H22BrNO5 — CID 1282999

IUPACdimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1cccc(Br)c1
InChIInChI=1S/C20H22BrNO5/c1-25-19(23)16-11-22(10-15-7-4-8-27-15)12-17(20(24)26-2)18(16)13-5-3-6-14(21)9-13/h3,5-6,9,11-12,15,18H,4,7-8,10H2,1-2H3/t15-/m1/s1
InChIKeyOQXRCHJEJRQYBP-OAHLLOKOSA-N
MW436.30 g/mol
LogP3.14
Rot. Bonds5

About dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 1282999) has the molecular formula C20H22BrNO5 and a molecular weight of 436.30 g/mol. Its IUPAC name is dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID1282999
Molecular FormulaC20H22BrNO5
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Namedimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1cccc(Br)c1
InChIInChI=1S/C20H22BrNO5/c1-25-19(23)16-11-22(10-15-7-4-8-27-15)12-17(20(24)26-2)18(16)13-5-3-6-14(21)9-13/h3,5-6,9,11-12,15,18H,4,7-8,10H2,1-2H3/t15-/m1/s1
InChIKeyOQXRCHJEJRQYBP-OAHLLOKOSA-N
XLogP3.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1073389
dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2906276
dimethyl 4-(3,4-dimethoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 2936500
dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1073741
dimethyl 4-(4-chlorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1257112
dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 3149796
dimethyl 4-(3,4-diethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 27105448
dimethyl 1-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
CID 1158511
dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1264826
dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295301
dimethyl 4-(3-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1294939
(2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1033324

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate (CID 1282999) is dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1cccc(Br)c1.
What is the InChIKey of dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is OQXRCHJEJRQYBP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22BrNO5/c1-25-19(23)16-11-22(10-15-7-4-8-27-15)12-17(20(24)26-2)18(16)13-5-3-6-14(21)9-13/h3,5-6,9,11-12,15,18H,4,7-8,10H2,1-2H3/t15-/m1/s1.
What are the key properties of dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 436.30 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1282999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).