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

C18H23BClN3O7 — CID 153354847

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

7-[1-[(2S,4S)-4-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride (PubChem CID 153354847) has the molecular formula C18H23BClN3O7 and a molecular weight of 439.66 g/mol. Its IUPAC name is 7-[1-[(2S,4S)-4-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-[1-[(2S,4S)-4-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
• PubChem CID: 153354847
• Molecular Formula: C18H23BClN3O7
• Molecular Weight: 439.66 g/mol
• Exact Mass: 439.13
• IUPAC Name: 7-[1-[(2S,4S)-4-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
• SMILES: Cl.NC(=O)[C@@H]1CN[C@H](C(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)C1
• InChI: InChI=1S/C18H22BN3O7.ClH/c20-16(23)10-5-12(21-6-10)17(24)22-7-11(8-22)28-13-2-1-9-3-4-19(27)29-15(9)14(13)18(25)26;/h1-2,10-12,21,27H,3-8H2,(H2,20,23)(H,25,26);1H/t10-,12-;/m0./s1
• InChIKey: OHJHWJFXVZEMFU-JGAZGGJJSA-N
• XLogP: -0.73
• TPSA: 151.42 Ų
• 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	439.66
LogP ≤ 5	-0.73
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 7-[1-[(2S,4S)-4-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?

The IUPAC name of 7-[1-[(2S,4S)-4-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride (CID 153354847) is 7-[1-[(2S,4S)-4-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride.

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

The canonical SMILES for 7-[1-[(2S,4S)-4-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride is Cl.NC(=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-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?

The InChIKey is OHJHWJFXVZEMFU-JGAZGGJJSA-N. The full InChI is InChI=1S/C18H22BN3O7.ClH/c20-16(23)10-5-12(21-6-10)17(24)22-7-11(8-22)28-13-2-1-9-3-4-19(27)29-15(9)14(13)18(25)26;/h1-2,10-12,21,27H,3-8H2,(H2,20,23)(H,25,26);1H/t10-,12-;/m0./s1.

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

7-[1-[(2S,4S)-4-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride has a molecular weight of 439.66 g/mol, XLogP of -0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2S,4S)-4-carbamoylpyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 153354847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).