[6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C18H30BN3O5 — CID 125121722

IUPAC[6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCOC(=O)N1CCN[C@@H](c2ccc(B(O)OC(C)(C)C(C)(C)O)cn2)C1
InChIInChI=1S/C18H30BN3O5/c1-6-26-16(23)22-10-9-20-15(12-22)14-8-7-13(11-21-14)19(25)27-18(4,5)17(2,3)24/h7-8,11,15,20,24-25H,6,9-10,12H2,1-5H3/t15-/m1/s1
InChIKeyUQPMZDZNORJNGR-OAHLLOKOSA-N
MW379.27 g/mol
LogP0.44
Rot. Bonds6

About [6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 125121722) has the molecular formula C18H30BN3O5 and a molecular weight of 379.27 g/mol. Its IUPAC name is [6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID125121722
Molecular FormulaC18H30BN3O5
Molecular Weight379.27 g/mol
Exact Mass379.23
IUPAC Name[6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCOC(=O)N1CCN[C@@H](c2ccc(B(O)OC(C)(C)C(C)(C)O)cn2)C1
InChIInChI=1S/C18H30BN3O5/c1-6-26-16(23)22-10-9-20-15(12-22)14-8-7-13(11-21-14)19(25)27-18(4,5)17(2,3)24/h7-8,11,15,20,24-25H,6,9-10,12H2,1-5H3/t15-/m1/s1
InChIKeyUQPMZDZNORJNGR-OAHLLOKOSA-N
XLogP0.44
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 125121722) is [6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CCOC(=O)N1CCN[C@@H](c2ccc(B(O)OC(C)(C)C(C)(C)O)cn2)C1.
What is the InChIKey of [6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is UQPMZDZNORJNGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H30BN3O5/c1-6-26-16(23)22-10-9-20-15(12-22)14-8-7-13(11-21-14)19(25)27-18(4,5)17(2,3)24/h7-8,11,15,20,24-25H,6,9-10,12H2,1-5H3/t15-/m1/s1.
What are the key properties of [6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 379.27 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 125121722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).