5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H29F2N3O6 — CID 66576060

About 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 66576060) has the molecular formula C28H29F2N3O6 and a molecular weight of 541.55 g/mol. Its IUPAC name is 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 66576060
• Molecular Formula: C28H29F2N3O6
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.20
• IUPAC Name: 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@]2(C)CCN(Cc3ccc(F)c(F)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H29F2N3O6/c1-16-23(26(34)38-4)25(19-6-5-7-20(13-19)33(36)37)24(17(2)31-16)27(35)39-28(3)10-11-32(15-28)14-18-8-9-21(29)22(30)12-18/h5-9,12-13,25,31H,10-11,14-15H2,1-4H3/t25-,28-/m0/s1
• InChIKey: RSJSTZCZXWJMDV-LSYYVWMOSA-N
• XLogP: 4.49
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 66576060) is 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@]2(C)CCN(Cc3ccc(F)c(F)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is RSJSTZCZXWJMDV-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H29F2N3O6/c1-16-23(26(34)38-4)25(19-6-5-7-20(13-19)33(36)37)24(17(2)31-16)27(35)39-28(3)10-11-32(15-28)14-18-8-9-21(29)22(30)12-18/h5-9,12-13,25,31H,10-11,14-15H2,1-4H3/t25-,28-/m0/s1.

What are the key properties of 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 541.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 66576060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).