2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid

C18H26BFN2O7 — CID 174089096

About 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid

2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid (PubChem CID 174089096) has the molecular formula C18H26BFN2O7 and a molecular weight of 412.22 g/mol. Its IUPAC name is 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid.

Molecular Properties

• Compound Name: 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid
• PubChem CID: 174089096
• Molecular Formula: C18H26BFN2O7
• Molecular Weight: 412.22 g/mol
• Exact Mass: 412.18
• IUPAC Name: 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid
• SMILES: O=C(C[C@@H]1C[C@H](F)CN1)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(O)O)C1
• InChI: InChI=1S/C18H26BFN2O7/c20-11-5-12(21-7-11)6-15(23)22-8-13(9-22)29-14-2-1-10(3-4-19(27)28)17(24)16(14)18(25)26/h1-2,11-13,18,21,24-28H,3-9H2/t11-,12-/m0/s1
• InChIKey: RRSRMGGJMYQMGS-RYUDHWBXSA-N
• XLogP: -0.93
• TPSA: 142.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.22
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid?

The IUPAC name of 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid (CID 174089096) is 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid.

What is the SMILES notation for 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid?

The canonical SMILES for 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid is O=C(C[C@@H]1C[C@H](F)CN1)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(O)O)C1.

What is the InChIKey of 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid?

The InChIKey is RRSRMGGJMYQMGS-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H26BFN2O7/c20-11-5-12(21-7-11)6-15(23)22-8-13(9-22)29-14-2-1-10(3-4-19(27)28)17(24)16(14)18(25)26/h1-2,11-13,18,21,24-28H,3-9H2/t11-,12-/m0/s1.

What are the key properties of 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid?

2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid has a molecular weight of 412.22 g/mol, XLogP of -0.93, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dihydroxymethyl)-4-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxyphenyl]ethylboronic acid is sourced from PubChem (CID 174089096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).