tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate

C20H27FN2O4 — CID 99811346

About tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 99811346) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 99811346
• Molecular Formula: C20H27FN2O4
• Molecular Weight: 378.44 g/mol
• Exact Mass: 378.20
• IUPAC Name: tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]1Cc2cccc(F)c2O1
• InChI: InChI=1S/C20H27FN2O4/c1-20(2,3)27-19(25)23-10-5-4-8-14(23)12-22-18(24)16-11-13-7-6-9-15(21)17(13)26-16/h6-7,9,14,16H,4-5,8,10-12H2,1-3H3,(H,22,24)/t14-,16-/m0/s1
• InChIKey: SBNCUUMEADHWFS-HOCLYGCPSA-N
• XLogP: 3.04
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.44
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 99811346) is tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]1Cc2cccc(F)c2O1.

What is the InChIKey of tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is SBNCUUMEADHWFS-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-20(2,3)27-19(25)23-10-5-4-8-14(23)12-22-18(24)16-11-13-7-6-9-15(21)17(13)26-16/h6-7,9,14,16H,4-5,8,10-12H2,1-3H3,(H,22,24)/t14-,16-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 99811346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).