(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

C19H22BN3O7 — CID 142462352

IUPAC(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
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](N1C(=O)NC3(C[C@H]4CC[C@@H](C3)N4)C1=O)C2
InChIInChI=1S/C19H22BN3O7/c1-29-12-5-2-9-6-13(20(28)30-15(9)14(12)16(24)25)23-17(26)19(22-18(23)27)7-10-3-4-11(8-19)21-10/h2,5,10-11,13,21,28H,3-4,6-8H2,1H3,(H,22,27)(H,24,25)/t10-,11+,13-,19?/m0/s1
InChIKeyBILRVMYJGGTNGG-PVQHZZIYSA-N
MW415.21 g/mol
LogP-0.08
Rot. Bonds3

About (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

(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 (PubChem CID 142462352) has the molecular formula C19H22BN3O7 and a molecular weight of 415.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142462352
Molecular FormulaC19H22BN3O7
Molecular Weight415.21 g/mol
Exact Mass415.16
IUPAC Name(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
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](N1C(=O)NC3(C[C@H]4CC[C@@H](C3)N4)C1=O)C2
InChIInChI=1S/C19H22BN3O7/c1-29-12-5-2-9-6-13(20(28)30-15(9)14(12)16(24)25)23-17(26)19(22-18(23)27)7-10-3-4-11(8-19)21-10/h2,5,10-11,13,21,28H,3-4,6-8H2,1H3,(H,22,27)(H,24,25)/t10-,11+,13-,19?/m0/s1
InChIKeyBILRVMYJGGTNGG-PVQHZZIYSA-N
XLogP-0.08
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[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
2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 145433058
(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146836612
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
(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)-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
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
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1C(=O)O)OB(O)[C@@H](N1C(=O)NC3(C[C@H]4CC[C@@H](C3)N4)C1=O)C2.
What is the InChIKey of (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?
The InChIKey is BILRVMYJGGTNGG-PVQHZZIYSA-N. The full InChI is InChI=1S/C19H22BN3O7/c1-29-12-5-2-9-6-13(20(28)30-15(9)14(12)16(24)25)23-17(26)19(22-18(23)27)7-10-3-4-11(8-19)21-10/h2,5,10-11,13,21,28H,3-4,6-8H2,1H3,(H,22,27)(H,24,25)/t10-,11+,13-,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.21 g/mol, XLogP of -0.08, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142462352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).