7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

About 7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 153354729) has the molecular formula C19H24BN3O7 and a molecular weight of 417.23 g/mol. Its IUPAC name is 7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name	7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID	153354729
Molecular Formula	C19H24BN3O7
Molecular Weight	417.23 g/mol
Exact Mass	417.17
IUPAC Name	7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILES	CC(=O)N[C@H]1CN[C@H](C(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)C1
InChI	InChI=1S/C19H24BN3O7/c1-10(24)22-12-6-14(21-7-12)18(25)23-8-13(9-23)29-15-3-2-11-4-5-20(28)30-17(11)16(15)19(26)27/h2-3,12-14,21,28H,4-9H2,1H3,(H,22,24)(H,26,27)/t12-,14+/m1/s1
InChIKey	OFGZYCVUSRAVAJ-OCCSQVGLSA-N
XLogP	-0.74
TPSA	137.43 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.23
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 153354729) is 7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)N[C@H]1CN[C@H](C(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)C1.

What is the InChIKey of 7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is OFGZYCVUSRAVAJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H24BN3O7/c1-10(24)22-12-6-14(21-7-12)18(25)23-8-13(9-23)29-15-3-2-11-4-5-20(28)30-17(11)16(15)19(26)27/h2-3,12-14,21,28H,4-9H2,1H3,(H,22,24)(H,26,27)/t12-,14+/m1/s1.

What are the key properties of 7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 417.23 g/mol, XLogP of -0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2S,4R)-4-acetamidopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 153354729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).