tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate

C30H33FN2O6 — CID 168884581

About tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate

tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate (PubChem CID 168884581) has the molecular formula C30H33FN2O6 and a molecular weight of 536.60 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate
• PubChem CID: 168884581
• Molecular Formula: C30H33FN2O6
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.23
• IUPAC Name: tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNc1c(OCc2ccccc2)cc2c(c1F)C[C@H](CNC(=O)OCc1ccccc1)O2
• InChI: InChI=1S/C30H33FN2O6/c1-30(2,3)39-26(34)17-32-28-25(36-18-20-10-6-4-7-11-20)15-24-23(27(28)31)14-22(38-24)16-33-29(35)37-19-21-12-8-5-9-13-21/h4-13,15,22,32H,14,16-19H2,1-3H3,(H,33,35)/t22-/m1/s1
• InChIKey: PSETUAYNWLMHEE-JOCHJYFZSA-N
• XLogP: 5.39
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate (CID 168884581) is tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate is CC(C)(C)OC(=O)CNc1c(OCc2ccccc2)cc2c(c1F)C[C@H](CNC(=O)OCc1ccccc1)O2.

What is the InChIKey of tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate?

The InChIKey is PSETUAYNWLMHEE-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33FN2O6/c1-30(2,3)39-26(34)17-32-28-25(36-18-20-10-6-4-7-11-20)15-24-23(27(28)31)14-22(38-24)16-33-29(35)37-19-21-12-8-5-9-13-21/h4-13,15,22,32H,14,16-19H2,1-3H3,(H,33,35)/t22-/m1/s1.

What are the key properties of tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate?

tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate has a molecular weight of 536.60 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]amino]acetate is sourced from PubChem (CID 168884581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).