propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C25H33N3O8 — CID 70500359

About propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70500359) has the molecular formula C25H33N3O8 and a molecular weight of 503.55 g/mol. Its IUPAC name is propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 70500359
• Molecular Formula: C25H33N3O8
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.23
• IUPAC Name: propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)[C@H](NC(=O)OC1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1)C(C)C
• InChI: InChI=1S/C25H33N3O8/c1-8-34-24(30)21(13(2)3)27-25(31)36-22-16(7)26-15(6)19(23(29)35-14(4)5)20(22)17-10-9-11-18(12-17)28(32)33/h9-14,20-21,26H,8H2,1-7H3,(H,27,31)/t20-,21-/m1/s1
• InChIKey: GYUYMLWPNJCPDI-NHCUHLMSSA-N
• XLogP: 4.05
• TPSA: 146.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 70500359) is propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)[C@H](NC(=O)OC1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1)C(C)C.

What is the InChIKey of propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is GYUYMLWPNJCPDI-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H33N3O8/c1-8-34-24(30)21(13(2)3)27-25(31)36-22-16(7)26-15(6)19(23(29)35-14(4)5)20(22)17-10-9-11-18(12-17)28(32)33/h9-14,20-21,26H,8H2,1-7H3,(H,27,31)/t20-,21-/m1/s1.

What are the key properties of propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 503.55 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70500359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).