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

C15H17BN4O5 — CID 140778301

IUPAC(3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1cnn(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1
InChIInChI=1S/C15H17BN4O5/c17-5-9-6-18-20(7-9)8-13(21)19-12-4-10-2-1-3-11(15(22)23)14(10)25-16(12)24/h1-3,6-7,12,24H,4-5,8,17H2,(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyXHIGRJIRRGRYEM-LBPRGKRZSA-N
MW344.14 g/mol
LogP-0.82
Rot. Bonds5

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

(3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140778301) has the molecular formula C15H17BN4O5 and a molecular weight of 344.14 g/mol. Its IUPAC name is (3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140778301
Molecular FormulaC15H17BN4O5
Molecular Weight344.14 g/mol
Exact Mass344.13
IUPAC Name(3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1cnn(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1
InChIInChI=1S/C15H17BN4O5/c17-5-9-6-18-20(7-9)8-13(21)19-12-4-10-2-1-3-11(15(22)23)14(10)25-16(12)24/h1-3,6-7,12,24H,4-5,8,17H2,(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyXHIGRJIRRGRYEM-LBPRGKRZSA-N
XLogP-0.82
TPSA139.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-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)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140778405
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
3-[[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90462051
(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-[[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-[3,4-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900957
(3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140778251
(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275781
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 75298880
1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 140778285
3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 75299236

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140778301) is (3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCc1cnn(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1.
What is the InChIKey of (3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is XHIGRJIRRGRYEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17BN4O5/c17-5-9-6-18-20(7-9)8-13(21)19-12-4-10-2-1-3-11(15(22)23)14(10)25-16(12)24/h1-3,6-7,12,24H,4-5,8,17H2,(H,19,21)(H,22,23)/t12-/m0/s1.
What are the key properties of (3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 344.14 g/mol, XLogP of -0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140778301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).