tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H35FN4O4S — CID 161343880

About tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 161343880) has the molecular formula C29H35FN4O4S and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 161343880
• Molecular Formula: C29H35FN4O4S
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.24
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(-c2cnc(N3CCOCC3)s2)cc1F
• InChI: InChI=1S/C29H35FN4O4S/c1-29(2,3)38-28(36)34-22-7-6-21(14-22)26(34)24(35)13-18(16-31)12-19-4-5-20(15-23(19)30)25-17-32-27(39-25)33-8-10-37-11-9-33/h4-5,15,17-18,21-22,26H,6-14H2,1-3H3/t18-,21+,22-,26+/m1/s1
• InChIKey: VNARTZXSFIZDML-KGPRRQHISA-N
• XLogP: 5.22
• TPSA: 95.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 161343880) is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(-c2cnc(N3CCOCC3)s2)cc1F.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is VNARTZXSFIZDML-KGPRRQHISA-N. The full InChI is InChI=1S/C29H35FN4O4S/c1-29(2,3)38-28(36)34-22-7-6-21(14-22)26(34)24(35)13-18(16-31)12-19-4-5-20(15-23(19)30)25-17-32-27(39-25)33-8-10-37-11-9-33/h4-5,15,17-18,21-22,26H,6-14H2,1-3H3/t18-,21+,22-,26+/m1/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 161343880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).