(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

C18H22BN3O7 — CID 142462394

IUPAC(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
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](N1C(=O)NC3(CCN(C)CC3)C1=O)C2
InChIInChI=1S/C18H22BN3O7/c1-21-7-5-18(6-8-21)16(25)22(17(26)20-18)12-9-10-3-4-11(28-2)13(15(23)24)14(10)29-19(12)27/h3-4,12,27H,5-9H2,1-2H3,(H,20,26)(H,23,24)/t12-/m0/s1
InChIKeyWBMYZWVLCRZEQM-LBPRGKRZSA-N
MW403.20 g/mol
LogP-0.27
Rot. Bonds3

About (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

(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 (PubChem CID 142462394) has the molecular formula C18H22BN3O7 and a molecular weight of 403.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142462394
Molecular FormulaC18H22BN3O7
Molecular Weight403.20 g/mol
Exact Mass403.16
IUPAC Name(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
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](N1C(=O)NC3(CCN(C)CC3)C1=O)C2
InChIInChI=1S/C18H22BN3O7/c1-21-7-5-18(6-8-21)16(25)22(17(26)20-18)12-9-10-3-4-11(28-2)13(15(23)24)14(10)29-19(12)27/h3-4,12,27H,5-9H2,1-2H3,(H,20,26)(H,23,24)/t12-/m0/s1
InChIKeyWBMYZWVLCRZEQM-LBPRGKRZSA-N
XLogP-0.27
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[(1R,5S)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-1'-yl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142462352
(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)-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
(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146836612
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
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)-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
7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271836
(3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid
CID 140830408

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1C(=O)O)OB(O)[C@@H](N1C(=O)NC3(CCN(C)CC3)C1=O)C2.
What is the InChIKey of (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?
The InChIKey is WBMYZWVLCRZEQM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22BN3O7/c1-21-7-5-18(6-8-21)16(25)22(17(26)20-18)12-9-10-3-4-11(28-2)13(15(23)24)14(10)29-19(12)27/h3-4,12,27H,5-9H2,1-2H3,(H,20,26)(H,23,24)/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.20 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142462394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).