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

C24H30FN5O4 — CID 70933394

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

tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 70933394) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-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-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 70933394
• Molecular Formula: C24H30FN5O4
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.23
• IUPAC Name: tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CN1C[C@@H]2CC1C(=O)N2c1ccc(F)cc1)C(=O)N1CCCC1C#N
• InChI: InChI=1S/C24H30FN5O4/c1-24(2,3)34-23(33)27-19(21(31)29-10-4-5-17(29)12-26)14-28-13-18-11-20(28)22(32)30(18)16-8-6-15(25)7-9-16/h6-9,17-20H,4-5,10-11,13-14H2,1-3H3,(H,27,33)/t17?,18-,19?,20?/m0/s1
• InChIKey: XPBWLVVCAGEQNW-MRXCCOFVSA-N
• XLogP: 2.02
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-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-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 70933394) is tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-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-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-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-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CN1C[C@@H]2CC1C(=O)N2c1ccc(F)cc1)C(=O)N1CCCC1C#N.

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

The InChIKey is XPBWLVVCAGEQNW-MRXCCOFVSA-N. The full InChI is InChI=1S/C24H30FN5O4/c1-24(2,3)34-23(33)27-19(21(31)29-10-4-5-17(29)12-26)14-28-13-18-11-20(28)22(32)30(18)16-8-6-15(25)7-9-16/h6-9,17-20H,4-5,10-11,13-14H2,1-3H3,(H,27,33)/t17?,18-,19?,20?/m0/s1.

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

tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 471.53 g/mol, XLogP of 2.02, 5 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-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70933394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).