(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H22BNO5 — CID 153070693

IUPAC(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC1CCNCC1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C17H22BNO5/c20-14(8-11-4-6-19-7-5-11)10-13-9-12-2-1-3-15(17(21)22)16(12)24-18(13)23/h1-3,11,13,19,23H,4-10H2,(H,21,22)/t13-/m1/s1
InChIKeyVLHGIAKXVKQFOS-CYBMUJFWSA-N
MW331.18 g/mol
LogP1.52
Rot. Bonds5

About (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 153070693) has the molecular formula C17H22BNO5 and a molecular weight of 331.18 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID153070693
Molecular FormulaC17H22BNO5
Molecular Weight331.18 g/mol
Exact Mass331.16
IUPAC Name(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC1CCNCC1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C17H22BNO5/c20-14(8-11-4-6-19-7-5-11)10-13-9-12-2-1-3-15(17(21)22)16(12)24-18(13)23/h1-3,11,13,19,23H,4-10H2,(H,21,22)/t13-/m1/s1
InChIKeyVLHGIAKXVKQFOS-CYBMUJFWSA-N
XLogP1.52
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147844111
(3R)-3-[3-[4-(aminomethylideneamino)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149349449
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
(3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153087243
(3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146870115
(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160562031
(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159171013
(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 86269573
(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
ethyl (3R)-3-(3-cyclohexyl-2-oxopropyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159529300
(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-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901722

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 153070693) is (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CC1CCNCC1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is VLHGIAKXVKQFOS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22BNO5/c20-14(8-11-4-6-19-7-5-11)10-13-9-12-2-1-3-15(17(21)22)16(12)24-18(13)23/h1-3,11,13,19,23H,4-10H2,(H,21,22)/t13-/m1/s1.
What are the key properties of (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 331.18 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 153070693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).