tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

C25H35Cl2F2N5O4 — CID 166870816

About tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (PubChem CID 166870816) has the molecular formula C25H35Cl2F2N5O4 and a molecular weight of 578.49 g/mol. Its IUPAC name is tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
• PubChem CID: 166870816
• Molecular Formula: C25H35Cl2F2N5O4
• Molecular Weight: 578.49 g/mol
• Exact Mass: 577.20
• IUPAC Name: tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
• SMILES: CN(CC(F)F)C1CN(c2nc(Cl)c(Cl)c3c2C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO3)C(C)(C)C1
• InChI: InChI=1S/C25H35Cl2F2N5O4/c1-24(2,3)38-23(36)32-7-8-33-15(10-32)13-37-19-17(22(33)35)21(30-20(27)18(19)26)34-11-14(9-25(34,4)5)31(6)12-16(28)29/h14-16H,7-13H2,1-6H3/t14?,15-/m1/s1
• InChIKey: ONIDDOFGSWGZCC-YSSOQSIOSA-N
• XLogP: 4.40
• TPSA: 78.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.49
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?

The IUPAC name of tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (CID 166870816) is tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.

What is the SMILES notation for tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?

The canonical SMILES for tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is CN(CC(F)F)C1CN(c2nc(Cl)c(Cl)c3c2C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO3)C(C)(C)C1.

What is the InChIKey of tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?

The InChIKey is ONIDDOFGSWGZCC-YSSOQSIOSA-N. The full InChI is InChI=1S/C25H35Cl2F2N5O4/c1-24(2,3)38-23(36)32-7-8-33-15(10-32)13-37-19-17(22(33)35)21(30-20(27)18(19)26)34-11-14(9-25(34,4)5)31(6)12-16(28)29/h14-16H,7-13H2,1-6H3/t14?,15-/m1/s1.

What are the key properties of tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?

tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate has a molecular weight of 578.49 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is sourced from PubChem (CID 166870816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).