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

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

7-[1-[(2S,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 159589684) has the molecular formula C19H23BN2O7 and a molecular weight of 402.21 g/mol. Its IUPAC name is 7-[1-[(2S,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name	7-[1-[(2S,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID	159589684
Molecular Formula	C19H23BN2O7
Molecular Weight	402.21 g/mol
Exact Mass	402.16
IUPAC Name	7-[1-[(2S,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILES	CC(=O)[C@@H]1CN[C@H](C(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)C1
InChI	InChI=1S/C19H23BN2O7/c1-10(23)12-6-14(21-7-12)18(24)22-8-13(9-22)28-15-3-2-11-4-5-20(27)29-17(11)16(15)19(25)26/h2-3,12-14,21,27H,4-9H2,1H3,(H,25,26)/t12-,14-/m0/s1
InChIKey	MKBRIFXHMLBPAP-JSGCOSHPSA-N
XLogP	-0.04
TPSA	125.40 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.21
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	3
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,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 7-[1-[(2S,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 159589684) is 7-[1-[(2S,4S)-4-acetylpyrrolidine-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,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 7-[1-[(2S,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)[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,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is MKBRIFXHMLBPAP-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H23BN2O7/c1-10(23)12-6-14(21-7-12)18(24)22-8-13(9-22)28-15-3-2-11-4-5-20(27)29-17(11)16(15)19(25)26/h2-3,12-14,21,27H,4-9H2,1H3,(H,25,26)/t12-,14-/m0/s1.

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

7-[1-[(2S,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 402.21 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2S,4S)-4-acetylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 159589684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).