tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C30H34N4O4 — CID 90430969

About tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430969) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90430969
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CC[C@@H](CN4C(=O)OC(C)(C)C)C5)cc3)ccc2C1=O
• InChI: InChI=1S/C30H34N4O4/c1-29(2,3)38-28(37)34-17-20-11-12-30(34,15-20)27(36)32-24(16-31)13-19-5-7-21(8-6-19)22-9-10-25-23(14-22)18-33(4)26(25)35/h5-10,14,20,24H,11-13,15,17-18H2,1-4H3,(H,32,36)/t20-,24+,30-/m1/s1
• InChIKey: NZXGATWLSMTSIL-RNTBPDRGSA-N
• XLogP: 4.28
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430969) is tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CC[C@@H](CN4C(=O)OC(C)(C)C)C5)cc3)ccc2C1=O.

What is the InChIKey of tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is NZXGATWLSMTSIL-RNTBPDRGSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-29(2,3)38-28(37)34-17-20-11-12-30(34,15-20)27(36)32-24(16-31)13-19-5-7-21(8-6-19)22-9-10-25-23(14-22)18-33(4)26(25)35/h5-10,14,20,24H,11-13,15,17-18H2,1-4H3,(H,32,36)/t20-,24+,30-/m1/s1.

What are the key properties of tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).