7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride

C13H17BClN3O5 — CID 142513965

IUPAC7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
SMILESCl.[H]/N=C(\N)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1
InChIInChI=1S/C13H16BN3O5.ClH/c15-13(16)17-5-8(6-17)21-9-2-1-7-3-4-14(20)22-11(7)10(9)12(18)19;/h1-2,8,20H,3-6H2,(H3,15,16)(H,18,19);1H
InChIKeyUFYOGZHJQHMDNO-UHFFFAOYSA-N
MW341.56 g/mol
LogP0.18
Rot. Bonds3

About 7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride

7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride (PubChem CID 142513965) has the molecular formula C13H17BClN3O5 and a molecular weight of 341.56 g/mol. Its IUPAC name is 7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
PubChem CID142513965
Molecular FormulaC13H17BClN3O5
Molecular Weight341.56 g/mol
Exact Mass341.09
IUPAC Name7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
SMILESCl.[H]/N=C(\N)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1
InChIInChI=1S/C13H16BN3O5.ClH/c15-13(16)17-5-8(6-17)21-9-2-1-7-3-4-14(20)22-11(7)10(9)12(18)19;/h1-2,8,20H,3-6H2,(H3,15,16)(H,18,19);1H
InChIKeyUFYOGZHJQHMDNO-UHFFFAOYSA-N
XLogP0.18
TPSA129.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.56
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142513936
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
7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161148054
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
2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
CID 142513979
7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158210108
2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 152933193
7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 160840017
2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 151821203
2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159221279
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
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

Frequently Asked Questions

What is the IUPAC name of 7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?
The IUPAC name of 7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride (CID 142513965) is 7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?
The canonical SMILES for 7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride is Cl.[H]/N=C(\N)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1.
What is the InChIKey of 7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?
The InChIKey is UFYOGZHJQHMDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BN3O5.ClH/c15-13(16)17-5-8(6-17)21-9-2-1-7-3-4-14(20)22-11(7)10(9)12(18)19;/h1-2,8,20H,3-6H2,(H3,15,16)(H,18,19);1H.
What are the key properties of 7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?
7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride has a molecular weight of 341.56 g/mol, XLogP of 0.18, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 142513965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).