tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C31H33F2N3O4 — CID 159794475

About tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159794475) has the molecular formula C31H33F2N3O4 and a molecular weight of 549.62 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 159794475
• Molecular Formula: C31H33F2N3O4
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.24
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3F)cc21
• InChI: InChI=1S/C31H33F2N3O4/c1-31(2,3)40-30(39)36-22-9-7-21(13-22)29(36)25(37)12-17(16-34)11-20-8-10-23(28(33)27(20)32)18-5-6-19-15-26(38)35(4)24(19)14-18/h5-6,8,10,14,17,21-22,29H,7,9,11-13,15H2,1-4H3/t17-,21+,22-,29+/m1/s1
• InChIKey: NIZLHIAUZPCGBF-LJRQSEDQSA-N
• XLogP: 5.58
• TPSA: 90.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 159794475) is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3F)cc21.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is NIZLHIAUZPCGBF-LJRQSEDQSA-N. The full InChI is InChI=1S/C31H33F2N3O4/c1-31(2,3)40-30(39)36-22-9-7-21(13-22)29(36)25(37)12-17(16-34)11-20-8-10-23(28(33)27(20)32)18-5-6-19-15-26(38)35(4)24(19)14-18/h5-6,8,10,14,17,21-22,29H,7,9,11-13,15H2,1-4H3/t17-,21+,22-,29+/m1/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 549.62 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159794475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).