2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C19H18BNO5 — CID 90271259

IUPAC2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)C(NC(=O)C1(c3ccccc3)CC1)C2
InChIInChI=1S/C19H18BNO5/c22-17(23)14-8-4-5-12-11-15(20(25)26-16(12)14)21-18(24)19(9-10-19)13-6-2-1-3-7-13/h1-8,15,25H,9-11H2,(H,21,24)(H,22,23)
InChIKeySAGXGVJLUIMZIU-UHFFFAOYSA-N
MW351.17 g/mol
LogP1.56
Rot. Bonds4

About 2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90271259) has the molecular formula C19H18BNO5 and a molecular weight of 351.17 g/mol. Its IUPAC name is 2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90271259
Molecular FormulaC19H18BNO5
Molecular Weight351.17 g/mol
Exact Mass351.13
IUPAC Name2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)C(NC(=O)C1(c3ccccc3)CC1)C2
InChIInChI=1S/C19H18BNO5/c22-17(23)14-8-4-5-12-11-15(20(25)26-16(12)14)21-18(24)19(9-10-19)13-6-2-1-3-7-13/h1-8,15,25H,9-11H2,(H,21,24)(H,22,23)
InChIKeySAGXGVJLUIMZIU-UHFFFAOYSA-N
XLogP1.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90271259) is 2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)C(NC(=O)C1(c3ccccc3)CC1)C2.
What is the InChIKey of 2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SAGXGVJLUIMZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BNO5/c22-17(23)14-8-4-5-12-11-15(20(25)26-16(12)14)21-18(24)19(9-10-19)13-6-2-1-3-7-13/h1-8,15,25H,9-11H2,(H,21,24)(H,22,23).
What are the key properties of 2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 351.17 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90271259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).