(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H16BNO7 — CID 146836612

IUPAC(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CNC=O)C2
InChIInChI=1S/C14H16BNO7/c1-22-11-3-2-8-4-9(5-10(18)6-16-7-17)15(21)23-13(8)12(11)14(19)20/h2-3,7,9,21H,4-6H2,1H3,(H,16,17)(H,19,20)/t9-/m1/s1
InChIKeySFFVPTDWDFSTQT-SECBINFHSA-N
MW321.09 g/mol
LogP-0.12
Rot. Bonds7

About (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 146836612) has the molecular formula C14H16BNO7 and a molecular weight of 321.09 g/mol. Its IUPAC name is (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID146836612
Molecular FormulaC14H16BNO7
Molecular Weight321.09 g/mol
Exact Mass321.10
IUPAC Name(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CNC=O)C2
InChIInChI=1S/C14H16BNO7/c1-22-11-3-2-8-4-9(5-10(18)6-16-7-17)15(21)23-13(8)12(11)14(19)20/h2-3,7,9,21H,4-6H2,1H3,(H,16,17)(H,19,20)/t9-/m1/s1
InChIKeySFFVPTDWDFSTQT-SECBINFHSA-N
XLogP-0.12
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151
(3R)-2-hydroxy-7-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514094
2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 145433058
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
(3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158806630
ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978393
ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
(3R)-3-[4-(4-aminocyclohexyl)-2,5-dioxoimidazolidin-1-yl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142462348
(3R)-2-hydroxy-7-methoxy-3-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514088
(3R)-2-hydroxy-7-methoxy-3-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142462394
(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158730863
ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158928672

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 146836612) is (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is COc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CNC=O)C2.
What is the InChIKey of (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SFFVPTDWDFSTQT-SECBINFHSA-N. The full InChI is InChI=1S/C14H16BNO7/c1-22-11-3-2-8-4-9(5-10(18)6-16-7-17)15(21)23-13(8)12(11)14(19)20/h2-3,7,9,21H,4-6H2,1H3,(H,16,17)(H,19,20)/t9-/m1/s1.
What are the key properties of (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 321.09 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 146836612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).