(4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate

C12H14NO6- — CID 6936356

IUPAC(4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1C(=O)[O-]
InChIInChI=1S/C12H15NO6/c1-5-7(11(16)18-3)9(10(14)15)8(6(2)13-5)12(17)19-4/h7,9H,1-4H3,(H,14,15)/p-1/t7?,9-/m0/s1
InChIKeyFJWFPUBVTGOWQV-NETXQHHPSA-M
MW268.25 g/mol
LogP-0.94
Rot. Bonds3

About (4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate

(4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate (PubChem CID 6936356) has the molecular formula C12H14NO6- and a molecular weight of 268.25 g/mol. Its IUPAC name is (4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Name(4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate
PubChem CID6936356
Molecular FormulaC12H14NO6-
Molecular Weight268.25 g/mol
Exact Mass268.08
IUPAC Name(4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1C(=O)[O-]
InChIInChI=1S/C12H15NO6/c1-5-7(11(16)18-3)9(10(14)15)8(6(2)13-5)12(17)19-4/h7,9H,1-4H3,(H,14,15)/p-1/t7?,9-/m0/s1
InChIKeyFJWFPUBVTGOWQV-NETXQHHPSA-M
XLogP-0.94
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226032
3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226083
4-O-[2-(4-methoxyphenoxy)ethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7586940
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226079
3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226093
4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226091
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
dimethyl 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54214199
dimethyl (4S)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6921053
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601

Frequently Asked Questions

What is the IUPAC name of (4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate?
The IUPAC name of (4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate (CID 6936356) is (4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate.
What is the SMILES notation for (4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate?
The canonical SMILES for (4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1C(=O)[O-].
What is the InChIKey of (4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate?
The InChIKey is FJWFPUBVTGOWQV-NETXQHHPSA-M. The full InChI is InChI=1S/C12H15NO6/c1-5-7(11(16)18-3)9(10(14)15)8(6(2)13-5)12(17)19-4/h7,9H,1-4H3,(H,14,15)/p-1/t7?,9-/m0/s1.
What are the key properties of (4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate?
(4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate has a molecular weight of 268.25 g/mol, XLogP of -0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate is sourced from PubChem (CID 6936356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).