tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C21H26N6O3 — CID 67506742

About tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 67506742) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 67506742
• Molecular Formula: C21H26N6O3
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.21
• IUPAC Name: tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](Nc2ncccc2C#N)C[C@H]1C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)27-13-15(25-18-14(11-22)6-4-8-24-18)10-17(27)19(28)26-9-5-7-16(26)12-23/h4,6,8,15-17H,5,7,9-10,13H2,1-3H3,(H,24,25)/t15-,16-,17-/m0/s1
• InChIKey: DSLSVIAFZQKXIA-ULQDDVLXSA-N
• XLogP: 2.26
• TPSA: 122.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 67506742) is tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Nc2ncccc2C#N)C[C@H]1C(=O)N1CCC[C@H]1C#N.

What is the InChIKey of tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is DSLSVIAFZQKXIA-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)27-13-15(25-18-14(11-22)6-4-8-24-18)10-17(27)19(28)26-9-5-7-16(26)12-23/h4,6,8,15-17H,5,7,9-10,13H2,1-3H3,(H,24,25)/t15-,16-,17-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67506742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).