tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C32H38N4O4 — CID 89471784

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89471784) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 89471784
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CN1C(=O)C(C)(C)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)cc3)cc21
• InChI: InChI=1S/C32H38N4O4/c1-31(2,3)40-30(39)36-24-13-11-22(16-24)27(36)28(37)34-23(18-33)15-19-7-9-20(10-8-19)21-12-14-25-26(17-21)35(6)29(38)32(25,4)5/h7-10,12,14,17,22-24,27H,11,13,15-16H2,1-6H3,(H,34,37)/t22-,23-,24+,27-/m0/s1
• InChIKey: AWUYXHKAYVKZJO-LUFNOOMBSA-N
• XLogP: 4.95
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 89471784) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1C(=O)C(C)(C)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)cc3)cc21.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is AWUYXHKAYVKZJO-LUFNOOMBSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-31(2,3)40-30(39)36-24-13-11-22(16-24)27(36)28(37)34-23(18-33)15-19-7-9-20(10-8-19)21-12-14-25-26(17-21)35(6)29(38)32(25,4)5/h7-10,12,14,17,22-24,27H,11,13,15-16H2,1-6H3,(H,34,37)/t22-,23-,24+,27-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89471784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).