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

C27H37FN4O3 — CID 149045101

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

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 149045101) has the molecular formula C27H37FN4O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-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-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 149045101
• Molecular Formula: C27H37FN4O3
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.28
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CN1CCN(c2ccc(F)c(C[C@@H](C#N)CC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)c2)CC1
• InChI: InChI=1S/C27H37FN4O3/c1-27(2,3)35-26(34)32-22-6-5-19(15-22)25(32)24(33)14-18(17-29)13-20-16-21(7-8-23(20)28)31-11-9-30(4)10-12-31/h7-8,16,18-19,22,25H,5-6,9-15H2,1-4H3/t18-,19+,22-,25+/m1/s1
• InChIKey: QIIZFYOQYYSAJO-ZHJWVTAZSA-N
• XLogP: 4.01
• TPSA: 76.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-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-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 149045101) is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-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-5-(4-methylpiperazin-1-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-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1CCN(c2ccc(F)c(C[C@@H](C#N)CC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)c2)CC1.

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

The InChIKey is QIIZFYOQYYSAJO-ZHJWVTAZSA-N. The full InChI is InChI=1S/C27H37FN4O3/c1-27(2,3)35-26(34)32-22-6-5-19(15-22)25(32)24(33)14-18(17-29)13-20-16-21(7-8-23(20)28)31-11-9-30(4)10-12-31/h7-8,16,18-19,22,25H,5-6,9-15H2,1-4H3/t18-,19+,22-,25+/m1/s1.

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

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 149045101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).