(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C15H19BN2O5 — CID 86269573

IUPAC(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C1CCNCC1)C2
InChIInChI=1S/C15H19BN2O5/c19-14(9-4-6-17-7-5-9)18-12-8-10-2-1-3-11(15(20)21)13(10)23-16(12)22/h1-3,9,12,17,22H,4-8H2,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyHHFQXQJCTRXOTI-LBPRGKRZSA-N
MW318.14 g/mol
LogP-0.18
Rot. Bonds3

About (3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 86269573) has the molecular formula C15H19BN2O5 and a molecular weight of 318.14 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID86269573
Molecular FormulaC15H19BN2O5
Molecular Weight318.14 g/mol
Exact Mass318.14
IUPAC Name(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C1CCNCC1)C2
InChIInChI=1S/C15H19BN2O5/c19-14(9-4-6-17-7-5-9)18-12-8-10-2-1-3-11(15(20)21)13(10)23-16(12)22/h1-3,9,12,17,22H,4-8H2,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyHHFQXQJCTRXOTI-LBPRGKRZSA-N
XLogP-0.18
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204858
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901722
3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271278
(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153070693
(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
(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925420
(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901101
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271067

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 86269573) is (3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C1CCNCC1)C2.
What is the InChIKey of (3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is HHFQXQJCTRXOTI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BN2O5/c19-14(9-4-6-17-7-5-9)18-12-8-10-2-1-3-11(15(20)21)13(10)23-16(12)22/h1-3,9,12,17,22H,4-8H2,(H,18,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 318.14 g/mol, XLogP of -0.18, 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-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 86269573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).