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

C16H21BClN3O7 — CID 153354779

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

7-[1-[(2S)-2,4-diamino-4-oxobutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride (PubChem CID 153354779) has the molecular formula C16H21BClN3O7 and a molecular weight of 413.62 g/mol. Its IUPAC name is 7-[1-[(2S)-2,4-diamino-4-oxobutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-[1-[(2S)-2,4-diamino-4-oxobutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
• PubChem CID: 153354779
• Molecular Formula: C16H21BClN3O7
• Molecular Weight: 413.62 g/mol
• Exact Mass: 413.12
• IUPAC Name: 7-[1-[(2S)-2,4-diamino-4-oxobutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
• SMILES: Cl.NC(=O)C[C@H](N)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1
• InChI: InChI=1S/C16H20BN3O7.ClH/c18-10(5-12(19)21)15(22)20-6-9(7-20)26-11-2-1-8-3-4-17(25)27-14(8)13(11)16(23)24;/h1-2,9-10,25H,3-7,18H2,(H2,19,21)(H,23,24);1H/t10-;/m0./s1
• InChIKey: GETMBKRMNZWJPP-PPHPATTJSA-N
• XLogP: -0.99
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.62
LogP ≤ 5	-0.99
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)-2,4-diamino-4-oxobutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?

The IUPAC name of 7-[1-[(2S)-2,4-diamino-4-oxobutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride (CID 153354779) is 7-[1-[(2S)-2,4-diamino-4-oxobutanoyl]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)-2,4-diamino-4-oxobutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?

The canonical SMILES for 7-[1-[(2S)-2,4-diamino-4-oxobutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride is Cl.NC(=O)C[C@H](N)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1.

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

The InChIKey is GETMBKRMNZWJPP-PPHPATTJSA-N. The full InChI is InChI=1S/C16H20BN3O7.ClH/c18-10(5-12(19)21)15(22)20-6-9(7-20)26-11-2-1-8-3-4-17(25)27-14(8)13(11)16(23)24;/h1-2,9-10,25H,3-7,18H2,(H2,19,21)(H,23,24);1H/t10-;/m0./s1.

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

7-[1-[(2S)-2,4-diamino-4-oxobutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride has a molecular weight of 413.62 g/mol, XLogP of -0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2S)-2,4-diamino-4-oxobutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 153354779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).