(3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H14BN3O5 — CID 90271468

IUPAC(3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C17H14BN3O5/c22-16(11-6-10-4-5-19-15(10)20-8-11)21-13-7-9-2-1-3-12(17(23)24)14(9)26-18(13)25/h1-6,8,13,25H,7H2,(H,19,20)(H,21,22)(H,23,24)/t13-/m0/s1
InChIKeyGXFMDVNMUXAVEU-ZDUSSCGKSA-N
MW351.13 g/mol
LogP1.01
Rot. Bonds3

About (3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90271468) has the molecular formula C17H14BN3O5 and a molecular weight of 351.13 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90271468
Molecular FormulaC17H14BN3O5
Molecular Weight351.13 g/mol
Exact Mass351.10
IUPAC Name(3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C17H14BN3O5/c22-16(11-6-10-4-5-19-15(10)20-8-11)21-13-7-9-2-1-3-12(17(23)24)14(9)26-18(13)25/h1-6,8,13,25H,7H2,(H,19,20)(H,21,22)(H,23,24)/t13-/m0/s1
InChIKeyGXFMDVNMUXAVEU-ZDUSSCGKSA-N
XLogP1.01
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.13
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271067
2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271275
(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901101
3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271278
(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901104
3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271005
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275780
(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 86269573
(3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275775
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271259

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90271468) is (3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cnc2[nH]ccc2c1.
What is the InChIKey of (3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is GXFMDVNMUXAVEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14BN3O5/c22-16(11-6-10-4-5-19-15(10)20-8-11)21-13-7-9-2-1-3-12(17(23)24)14(9)26-18(13)25/h1-6,8,13,25H,7H2,(H,19,20)(H,21,22)(H,23,24)/t13-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 351.13 g/mol, XLogP of 1.01, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90271468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).