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

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

2-hydroxy-7-[1-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 159458057) has the molecular formula C19H25BN2O6 and a molecular weight of 388.23 g/mol. Its IUPAC name is 2-hydroxy-7-[1-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name	2-hydroxy-7-[1-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID	159458057
Molecular Formula	C19H25BN2O6
Molecular Weight	388.23 g/mol
Exact Mass	388.18
IUPAC Name	2-hydroxy-7-[1-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILES	C[C@@H]1CN[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)C1
InChI	InChI=1S/C19H25BN2O6/c1-11-6-13(21-8-11)7-16(23)22-9-14(10-22)27-15-3-2-12-4-5-20(26)28-18(12)17(15)19(24)25/h2-3,11,13-14,21,26H,4-10H2,1H3,(H,24,25)/t11-,13-/m0/s1
InChIKey	LUFSDBIRYCUHGU-AAEUAGOBSA-N
XLogP	0.78
TPSA	108.33 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.23
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-7-[1-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 159458057) is 2-hydroxy-7-[1-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

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

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

The InChIKey is LUFSDBIRYCUHGU-AAEUAGOBSA-N. The full InChI is InChI=1S/C19H25BN2O6/c1-11-6-13(21-8-11)7-16(23)22-9-14(10-22)27-15-3-2-12-4-5-20(26)28-18(12)17(15)19(24)25/h2-3,11,13-14,21,26H,4-10H2,1H3,(H,24,25)/t11-,13-/m0/s1.

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

2-hydroxy-7-[1-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 388.23 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-7-[1-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 159458057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).