tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C28H38FN5O4 — CID 70647042

About tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 70647042) has the molecular formula C28H38FN5O4 and a molecular weight of 527.64 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 70647042
• Molecular Formula: C28H38FN5O4
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.29
• IUPAC Name: tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC[C@@H](c1ccc(F)cc1)N1C(=O)C2C[C@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1CC(C)CC1C#N
• InChI: InChI=1S/C28H38FN5O4/c1-6-23(18-7-9-19(29)10-8-18)34-21-12-24(26(34)36)32(15-21)16-22(31-27(37)38-28(3,4)5)25(35)33-14-17(2)11-20(33)13-30/h7-10,17,20-24H,6,11-12,14-16H2,1-5H3,(H,31,37)/t17?,20?,21-,22?,23-,24?/m0/s1
• InChIKey: OBHOITZIKNCODF-KRFLHJFQSA-N
• XLogP: 3.22
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 70647042) is tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is CC[C@@H](c1ccc(F)cc1)N1C(=O)C2C[C@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1CC(C)CC1C#N.

What is the InChIKey of tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is OBHOITZIKNCODF-KRFLHJFQSA-N. The full InChI is InChI=1S/C28H38FN5O4/c1-6-23(18-7-9-19(29)10-8-18)34-21-12-24(26(34)36)32(15-21)16-22(31-27(37)38-28(3,4)5)25(35)33-14-17(2)11-20(33)13-30/h7-10,17,20-24H,6,11-12,14-16H2,1-5H3,(H,31,37)/t17?,20?,21-,22?,23-,24?/m0/s1.

What are the key properties of tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 527.64 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70647042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).