(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C23H27BN2O5 — CID 160562031

IUPAC(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(Cc1ccc(CN2CCNCC2)cc1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C23H27BN2O5/c27-20(12-16-4-6-17(7-5-16)15-26-10-8-25-9-11-26)14-19-13-18-2-1-3-21(23(28)29)22(18)31-24(19)30/h1-7,19,25,30H,8-15H2,(H,28,29)/t19-/m1/s1
InChIKeyUXSGDGWSQFLWFZ-LJQANCHMSA-N
MW422.29 g/mol
LogP1.78
Rot. Bonds7

About (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 160562031) has the molecular formula C23H27BN2O5 and a molecular weight of 422.29 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID160562031
Molecular FormulaC23H27BN2O5
Molecular Weight422.29 g/mol
Exact Mass422.20
IUPAC Name(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(Cc1ccc(CN2CCNCC2)cc1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C23H27BN2O5/c27-20(12-16-4-6-17(7-5-16)15-26-10-8-25-9-11-26)14-19-13-18-2-1-3-21(23(28)29)22(18)31-24(19)30/h1-7,19,25,30H,8-15H2,(H,28,29)/t19-/m1/s1
InChIKeyUXSGDGWSQFLWFZ-LJQANCHMSA-N
XLogP1.78
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-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-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 157175552
(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159171013
(3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147561512
(3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159199611
(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147437718
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one
CID 157337317
(3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161160039
(3R)-3-[3-[4-(aminomethylideneamino)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149349449
(3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161016350
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
(3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147324262
(3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147879635

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 160562031) is (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(Cc1ccc(CN2CCNCC2)cc1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is UXSGDGWSQFLWFZ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27BN2O5/c27-20(12-16-4-6-17(7-5-16)15-26-10-8-25-9-11-26)14-19-13-18-2-1-3-21(23(28)29)22(18)31-24(19)30/h1-7,19,25,30H,8-15H2,(H,28,29)/t19-/m1/s1.
What are the key properties of (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 422.29 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 160562031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).