(7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C18H21BN2O7 — CID 174039440

About (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

(7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 174039440) has the molecular formula C18H21BN2O7 and a molecular weight of 388.19 g/mol. Its IUPAC name is (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

• Compound Name: (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• PubChem CID: 174039440
• Molecular Formula: C18H21BN2O7
• Molecular Weight: 388.19 g/mol
• Exact Mass: 388.14
• IUPAC Name: (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• SMILES: O=C(O)c1c(OC2CN(C(=O)[C@@H]3C[C@@H](O)CN3)C2)ccc2c1OB(O)C1C[C@@H]21
• InChI: InChI=1S/C18H21BN2O7/c22-8-3-13(20-5-8)17(23)21-6-9(7-21)27-14-2-1-10-11-4-12(11)19(26)28-16(10)15(14)18(24)25/h1-2,8-9,11-13,20,22,26H,3-7H2,(H,24,25)/t8-,11+,12?,13+/m1/s1
• InChIKey: RFRRBCBXZQZEMX-NEXDREOWSA-N
• XLogP: -0.57
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.19
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The IUPAC name of (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 174039440) is (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

What is the SMILES notation for (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The canonical SMILES for (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is O=C(O)c1c(OC2CN(C(=O)[C@@H]3C[C@@H](O)CN3)C2)ccc2c1OB(O)C1C[C@@H]21.

What is the InChIKey of (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The InChIKey is RFRRBCBXZQZEMX-NEXDREOWSA-N. The full InChI is InChI=1S/C18H21BN2O7/c22-8-3-13(20-5-8)17(23)21-6-9(7-21)27-14-2-1-10-11-4-12(11)19(26)28-16(10)15(14)18(24)25/h1-2,8-9,11-13,20,22,26H,3-7H2,(H,24,25)/t8-,11+,12?,13+/m1/s1.

What are the key properties of (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

(7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 388.19 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7bR)-2-hydroxy-5-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 174039440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).