[5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid

C11H17BN2O5 — CID 123134912

IUPAC[5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
SMILESCOc1cc(B(O)O)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H17BN2O5/c1-11(2,3)19-10(15)14-9-8(18-4)5-7(6-13-9)12(16)17/h5-6,16-17H,1-4H3,(H,13,14,15)
InChIKeyZXZLOBAYJCVUIA-UHFFFAOYSA-N
MW268.08 g/mol
LogP0.12
Rot. Bonds3

About [5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid

[5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid (PubChem CID 123134912) has the molecular formula C11H17BN2O5 and a molecular weight of 268.08 g/mol. Its IUPAC name is [5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
PubChem CID123134912
Molecular FormulaC11H17BN2O5
Molecular Weight268.08 g/mol
Exact Mass268.12
IUPAC Name[5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
SMILESCOc1cc(B(O)O)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H17BN2O5/c1-11(2,3)19-10(15)14-9-8(18-4)5-7(6-13-9)12(16)17/h5-6,16-17H,1-4H3,(H,13,14,15)
InChIKeyZXZLOBAYJCVUIA-UHFFFAOYSA-N
XLogP0.12
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
CID 86767368
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
CID 118956788
tert-butyl N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
CID 141287875
methyl 5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142212585
tert-butyl N-[5-[[[(1S)-1-cyclopropylethyl]amino]methyl]-3-methoxy-2-pyridinyl]carbamate
CID 118957680
tert-butyl N-[4-methoxy-6-(methylcarbamoyl)-3-pyridinyl]carbamate
CID 178125649
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
tert-butyl N-(3-methyl-5-pyrimidin-5-ylpyrazin-2-yl)carbamate
CID 138494591
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(4-chloro-3-methoxy-2-pyridinyl)carbamate
CID 138106122
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid?
The IUPAC name of [5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid (CID 123134912) is [5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid?
The canonical SMILES for [5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid is COc1cc(B(O)O)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of [5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid?
The InChIKey is ZXZLOBAYJCVUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN2O5/c1-11(2,3)19-10(15)14-9-8(18-4)5-7(6-13-9)12(16)17/h5-6,16-17H,1-4H3,(H,13,14,15).
What are the key properties of [5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid?
[5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid has a molecular weight of 268.08 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid is sourced from PubChem (CID 123134912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).