5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C25H32N2O9 — CID 54430113

IUPAC5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOCN1C(C)=C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCOC(=O)C(C)(C)C)=C1C
InChIInChI=1S/C25H32N2O9/c1-8-34-13-26-15(2)19(22(28)33-7)21(17-10-9-11-18(12-17)27(31)32)20(16(26)3)23(29)35-14-36-24(30)25(4,5)6/h9-12,21H,8,13-14H2,1-7H3/t21-/m0/s1
InChIKeyWGWVXRBSKYFDTC-NRFANRHFSA-N
MW504.54 g/mol
LogP3.80
Rot. Bonds9

About 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 54430113) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID54430113
Molecular FormulaC25H32N2O9
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOCN1C(C)=C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCOC(=O)C(C)(C)C)=C1C
InChIInChI=1S/C25H32N2O9/c1-8-34-13-26-15(2)19(22(28)33-7)21(17-10-9-11-18(12-17)27(31)32)20(16(26)3)23(29)35-14-36-24(30)25(4,5)6/h9-12,21H,8,13-14H2,1-7H3/t21-/m0/s1
InChIKeyWGWVXRBSKYFDTC-NRFANRHFSA-N
XLogP3.80
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 11828072
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10896675
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680042
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 54430113) is 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOCN1C(C)=C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCOC(=O)C(C)(C)C)=C1C.
What is the InChIKey of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is WGWVXRBSKYFDTC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N2O9/c1-8-34-13-26-15(2)19(22(28)33-7)21(17-10-9-11-18(12-17)27(31)32)20(16(26)3)23(29)35-14-36-24(30)25(4,5)6/h9-12,21H,8,13-14H2,1-7H3/t21-/m0/s1.
What are the key properties of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 504.54 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 54430113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).