ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C21H25N3O5 — CID 13326628

IUPACethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C2=NC(C)(C)CO2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O5/c1-6-28-20(25)17-13(3)22-12(2)16(19-23-21(4,5)11-29-19)18(17)14-8-7-9-15(10-14)24(26)27/h7-10,18,22H,6,11H2,1-5H3
InChIKeyAXHBGUJRCPNASL-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.60
Rot. Bonds5

About ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 13326628) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID13326628
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C2=NC(C)(C)CO2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O5/c1-6-28-20(25)17-13(3)22-12(2)16(19-23-21(4,5)11-29-19)18(17)14-8-7-9-15(10-14)24(26)27/h7-10,18,22H,6,11H2,1-5H3
InChIKeyAXHBGUJRCPNASL-UHFFFAOYSA-N
XLogP3.60
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13326622
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892
ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 135833436
5-O-[dihydroxy-(1-methylcyclobutyl)methyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88717374
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 22841802
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 13326628) is ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=C(C2=NC(C)(C)CO2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is AXHBGUJRCPNASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-6-28-20(25)17-13(3)22-12(2)16(19-23-21(4,5)11-29-19)18(17)14-8-7-9-15(10-14)24(26)27/h7-10,18,22H,6,11H2,1-5H3.
What are the key properties of ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 13326628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).