ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C15H20BNO6 — CID 144978263

IUPACethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1c(OC)ccc2c1OB(O)C(NC(=O)CC)C2
InChIInChI=1S/C15H20BNO6/c1-4-12(18)17-11-8-9-6-7-10(21-3)13(15(19)22-5-2)14(9)23-16(11)20/h6-7,11,20H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyPUQPGBSMFREQGB-UHFFFAOYSA-N
MW321.14 g/mol
LogP0.72
Rot. Bonds5

About ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 144978263) has the molecular formula C15H20BNO6 and a molecular weight of 321.14 g/mol. Its IUPAC name is ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID144978263
Molecular FormulaC15H20BNO6
Molecular Weight321.14 g/mol
Exact Mass321.14
IUPAC Nameethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1c(OC)ccc2c1OB(O)C(NC(=O)CC)C2
InChIInChI=1S/C15H20BNO6/c1-4-12(18)17-11-8-9-6-7-10(21-3)13(15(19)22-5-2)14(9)23-16(11)20/h6-7,11,20H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyPUQPGBSMFREQGB-UHFFFAOYSA-N
XLogP0.72
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978393
(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 140925523
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide
CID 153063691
ethyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739700
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925490
2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 144978263) is ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCOC(=O)c1c(OC)ccc2c1OB(O)C(NC(=O)CC)C2.
What is the InChIKey of ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is PUQPGBSMFREQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO6/c1-4-12(18)17-11-8-9-6-7-10(21-3)13(15(19)22-5-2)14(9)23-16(11)20/h6-7,11,20H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 321.14 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 144978263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).