tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate

C17H21N3O4 — CID 10568484

IUPACtert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccn2)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C17H21N3O4/c1-10-13(16(21)24-17(3,4)5)14(12-8-6-7-9-18-12)15(20(22)23)11(2)19-10/h6-9,14,19H,1-5H3
InChIKeyVODWDSVQALRSHM-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate

tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 10568484) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID10568484
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccn2)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C17H21N3O4/c1-10-13(16(21)24-17(3,4)5)14(12-8-6-7-9-18-12)15(20(22)23)11(2)19-10/h6-9,14,19H,1-5H3
InChIKeyVODWDSVQALRSHM-UHFFFAOYSA-N
XLogP2.89
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 143259739
ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10614372
2-methoxyethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10544615
2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 10596738
bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23584963
2,6-dimethyl-3-nitro-4-(3-nitrophenyl)-5-pyridin-2-yl-1,4-dihydropyridine
CID 14998972
ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3402028
2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid
CID 88658585
5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 11036547
ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3623197
[1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 88658983
propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate
CID 15170353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate (CID 10568484) is tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccccn2)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is VODWDSVQALRSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10-13(16(21)24-17(3,4)5)14(12-8-6-7-9-18-12)15(20(22)23)11(2)19-10/h6-9,14,19H,1-5H3.
What are the key properties of tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10568484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).