(3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H37BN2O5 — CID 160696920

IUPAC(3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(C)NCCCCC1CCN(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C24H37BN2O5/c1-17(2)26-11-4-3-6-18-9-12-27(13-10-18)16-21(28)15-20-14-19-7-5-8-22(24(29)30)23(19)32-25(20)31/h5,7-8,17-18,20,26,31H,3-4,6,9-16H2,1-2H3,(H,29,30)/t20-/m1/s1
InChIKeyRQCQBHSJCIBUIJ-HXUWFJFHSA-N
MW444.38 g/mol
LogP3.01
Rot. Bonds11

About (3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 160696920) has the molecular formula C24H37BN2O5 and a molecular weight of 444.38 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID160696920
Molecular FormulaC24H37BN2O5
Molecular Weight444.38 g/mol
Exact Mass444.28
IUPAC Name(3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(C)NCCCCC1CCN(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C24H37BN2O5/c1-17(2)26-11-4-3-6-18-9-12-27(13-10-18)16-21(28)15-20-14-19-7-5-8-22(24(29)30)23(19)32-25(20)31/h5,7-8,17-18,20,26,31H,3-4,6,9-16H2,1-2H3,(H,29,30)/t20-/m1/s1
InChIKeyRQCQBHSJCIBUIJ-HXUWFJFHSA-N
XLogP3.01
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149196644
(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
(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)-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-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147788744
(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147844111
(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153070693
(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)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159171013
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718784
(3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158794141

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 160696920) is (3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(C)NCCCCC1CCN(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is RQCQBHSJCIBUIJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H37BN2O5/c1-17(2)26-11-4-3-6-18-9-12-27(13-10-18)16-21(28)15-20-14-19-7-5-8-22(24(29)30)23(19)32-25(20)31/h5,7-8,17-18,20,26,31H,3-4,6,9-16H2,1-2H3,(H,29,30)/t20-/m1/s1.
What are the key properties of (3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 444.38 g/mol, XLogP of 3.01, 11 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-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 160696920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).