5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H23N3O8 — CID 139680042

IUPAC5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C#N)NC(C)=C(C(=O)OCOC(=O)C(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O8/c1-12-16(20(27)32-11-33-21(28)22(2,3)4)17(13-7-6-8-14(9-13)25(29)30)18(19(26)31-5)15(10-23)24-12/h6-9,17,24H,11H2,1-5H3/t17-/m1/s1
InChIKeyLHHDYNIICBEVBS-QGZVFWFLSA-N
MW457.44 g/mol
LogP2.60
Rot. Bonds6

About 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139680042) has the molecular formula C22H23N3O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID139680042
Molecular FormulaC22H23N3O8
Molecular Weight457.44 g/mol
Exact Mass457.15
IUPAC Name5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C#N)NC(C)=C(C(=O)OCOC(=O)C(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O8/c1-12-16(20(27)32-11-33-21(28)22(2,3)4)17(13-7-6-8-14(9-13)25(29)30)18(19(26)31-5)15(10-23)24-12/h6-9,17,24H,11H2,1-5H3/t17-/m1/s1
InChIKeyLHHDYNIICBEVBS-QGZVFWFLSA-N
XLogP2.60
TPSA157.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
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

5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10896675
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfane
CID 157253502
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;prop-2-enyl prop-2-enoate
CID 67771040
bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 11828072
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 54430113
3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86748548
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101114541

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 139680042) is 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C#N)NC(C)=C(C(=O)OCOC(=O)C(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LHHDYNIICBEVBS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N3O8/c1-12-16(20(27)32-11-33-21(28)22(2,3)4)17(13-7-6-8-14(9-13)25(29)30)18(19(26)31-5)15(10-23)24-12/h6-9,17,24H,11H2,1-5H3/t17-/m1/s1.
What are the key properties of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 457.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 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 (4R)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139680042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).