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

C20H22N2O7 — CID 1264826

IUPACdimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O7/c1-27-19(23)16-11-21(10-15-4-3-9-29-15)12-17(20(24)28-2)18(16)13-5-7-14(8-6-13)22(25)26/h5-8,11-12,15,18H,3-4,9-10H2,1-2H3/t15-/m1/s1
InChIKeyFWIURTSHBGQIJS-OAHLLOKOSA-N
MW402.40 g/mol
LogP2.29
Rot. Bonds6

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

dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 1264826) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID1264826
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Namedimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O7/c1-27-19(23)16-11-21(10-15-4-3-9-29-15)12-17(20(24)28-2)18(16)13-5-7-14(8-6-13)22(25)26/h5-8,11-12,15,18H,3-4,9-10H2,1-2H3/t15-/m1/s1
InChIKeyFWIURTSHBGQIJS-OAHLLOKOSA-N
XLogP2.29
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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 1-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1073389
dimethyl 4-(3,4-dimethoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 2936500
dimethyl 1-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
CID 1158511
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 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1282999
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651
dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2906276
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1289784

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate (CID 1264826) is dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-nitrophenyl)-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)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is FWIURTSHBGQIJS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-27-19(23)16-11-21(10-15-4-3-9-29-15)12-17(20(24)28-2)18(16)13-5-7-14(8-6-13)22(25)26/h5-8,11-12,15,18H,3-4,9-10H2,1-2H3/t15-/m1/s1.
What are the key properties of dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 402.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1264826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).