(3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H13BN4O7 — CID 140778405

IUPAC(3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C14H13BN4O7/c20-12(7-18-6-9(5-16-18)19(24)25)17-11-4-8-2-1-3-10(14(21)22)13(8)26-15(11)23/h1-3,5-6,11,23H,4,7H2,(H,17,20)(H,21,22)/t11-/m0/s1
InChIKeyVLWLPYICUKWURH-NSHDSACASA-N
MW360.09 g/mol
LogP-0.37
Rot. Bonds5

About (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140778405) has the molecular formula C14H13BN4O7 and a molecular weight of 360.09 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140778405
Molecular FormulaC14H13BN4O7
Molecular Weight360.09 g/mol
Exact Mass360.09
IUPAC Name(3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C14H13BN4O7/c20-12(7-18-6-9(5-16-18)19(24)25)17-11-4-8-2-1-3-10(14(21)22)13(8)26-15(11)23/h1-3,5-6,11,23H,4,7H2,(H,17,20)(H,21,22)/t11-/m0/s1
InChIKeyVLWLPYICUKWURH-NSHDSACASA-N
XLogP-0.37
TPSA156.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.09
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140778301
(3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 145274003
(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739648
2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749762
(3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140778251
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-3-[[2-[4-[2-(ethylamino)ethylamino]piperidin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718732
(3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 163531542
(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)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149203714
(3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718721
2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123300260

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140778405) is (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(Cn1cc([N+](=O)[O-])cn1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is VLWLPYICUKWURH-NSHDSACASA-N. The full InChI is InChI=1S/C14H13BN4O7/c20-12(7-18-6-9(5-16-18)19(24)25)17-11-4-8-2-1-3-10(14(21)22)13(8)26-15(11)23/h1-3,5-6,11,23H,4,7H2,(H,17,20)(H,21,22)/t11-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 360.09 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140778405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).