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

C30H31FN2O5 — CID 146573319

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

tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146573319) has the molecular formula C30H31FN2O5 and a molecular weight of 518.59 g/mol. Its IUPAC name is tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 146573319
• Molecular Formula: C30H31FN2O5
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.22
• IUPAC Name: tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3c(c2)C(=O)OC3)cc1F
• InChI: InChI=1S/C30H31FN2O5/c1-30(2,3)38-29(36)26-20-8-7-19(10-20)25(26)27(34)33-22(14-32)11-18-6-4-17(13-24(18)31)16-5-9-21-15-37-28(35)23(21)12-16/h4-6,9,12-13,19-20,22,25-26H,7-8,10-11,15H2,1-3H3,(H,33,34)/t19-,20+,22-,25+,26?/m0/s1
• InChIKey: QJWXLFAJWFBRRP-ZHHKEZTHSA-N
• XLogP: 4.72
• TPSA: 105.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 146573319) is tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

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

The canonical SMILES for tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3c(c2)C(=O)OC3)cc1F.

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

The InChIKey is QJWXLFAJWFBRRP-ZHHKEZTHSA-N. The full InChI is InChI=1S/C30H31FN2O5/c1-30(2,3)38-29(36)26-20-8-7-19(10-20)25(26)27(34)33-22(14-32)11-18-6-4-17(13-24(18)31)16-5-9-21-15-37-28(35)23(21)12-16/h4-6,9,12-13,19-20,22,25-26H,7-8,10-11,15H2,1-3H3,(H,33,34)/t19-,20+,22-,25+,26?/m0/s1.

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

tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146573319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).