(1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C19H26BN3O7 — CID 174039453

About (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

(1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 174039453) has the molecular formula C19H26BN3O7 and a molecular weight of 419.24 g/mol. Its IUPAC name is (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• PubChem CID: 174039453
• Molecular Formula: C19H26BN3O7
• Molecular Weight: 419.24 g/mol
• Exact Mass: 419.19
• IUPAC Name: (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• SMILES: CC(N)(CN1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@@H]2CC32)C1)C(=O)NCCO
• InChI: InChI=1S/C19H26BN3O7/c1-19(21,18(27)22-4-5-24)9-23-7-10(8-23)29-14-3-2-11-12-6-13(12)20(28)30-16(11)15(14)17(25)26/h2-3,10,12-13,24,28H,4-9,21H2,1H3,(H,22,27)(H,25,26)/t12?,13-,19?/m1/s1
• InChIKey: FBFNPDYCMOLBOQ-FWHMADFJSA-N
• XLogP: -1.00
• TPSA: 154.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.24
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The IUPAC name of (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 174039453) is (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

What is the SMILES notation for (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The canonical SMILES for (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is CC(N)(CN1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@@H]2CC32)C1)C(=O)NCCO.

What is the InChIKey of (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The InChIKey is FBFNPDYCMOLBOQ-FWHMADFJSA-N. The full InChI is InChI=1S/C19H26BN3O7/c1-19(21,18(27)22-4-5-24)9-23-7-10(8-23)29-14-3-2-11-12-6-13(12)20(28)30-16(11)15(14)17(25)26/h2-3,10,12-13,24,28H,4-9,21H2,1H3,(H,22,27)(H,25,26)/t12?,13-,19?/m1/s1.

What are the key properties of (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

(1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 419.24 g/mol, XLogP of -1.00, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 174039453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).