2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid

C20H25BrN2O6 — CID 69372812

IUPAC2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)N1C(C)=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C1(C)C(Br)C(C)C
InChIInChI=1S/C20H25BrN2O6/c1-11(2)17(21)20(4)16(18(24)25)15(9-12(3)22(20)19(26)29-5)13-7-6-8-14(10-13)23(27)28/h6-11,15-17H,1-5H3,(H,24,25)
InChIKeySPBGJUGNIBTLMS-UHFFFAOYSA-N
MW469.33 g/mol
LogP4.54
Rot. Bonds5

About 2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid

2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 69372812) has the molecular formula C20H25BrN2O6 and a molecular weight of 469.33 g/mol. Its IUPAC name is 2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
PubChem CID69372812
Molecular FormulaC20H25BrN2O6
Molecular Weight469.33 g/mol
Exact Mass468.09
IUPAC Name2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)N1C(C)=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C1(C)C(Br)C(C)C
InChIInChI=1S/C20H25BrN2O6/c1-11(2)17(21)20(4)16(18(24)25)15(9-12(3)22(20)19(26)29-5)13-7-6-8-14(10-13)23(27)28/h6-11,15-17H,1-5H3,(H,24,25)
InChIKeySPBGJUGNIBTLMS-UHFFFAOYSA-N
XLogP4.54
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
3-O-methyl 5-O-propan-2-yl (4R)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 71723314
methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 67850745
3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 57288325
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982647
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid
CID 88690075
3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
CID 57271111
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919
methyl (6S)-4-methyl-6-(3-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449145
methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 17384172

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (CID 69372812) is 2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is COC(=O)N1C(C)=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C1(C)C(Br)C(C)C.
What is the InChIKey of 2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is SPBGJUGNIBTLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O6/c1-11(2)17(21)20(4)16(18(24)25)15(9-12(3)22(20)19(26)29-5)13-7-6-8-14(10-13)23(27)28/h6-11,15-17H,1-5H3,(H,24,25).
What are the key properties of 2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 469.33 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 69372812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).