(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid

C17H29BN2O5 — CID 67514399

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(B(O)OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C17H29BN2O5/c1-15(2,3)24-14(21)20-11-13-9-8-12(10-19-13)18(23)25-17(6,7)16(4,5)22/h8-10,22-23H,11H2,1-7H3,(H,20,21)
InChIKeyKFXYEQPHJQRMQU-UHFFFAOYSA-N
MW352.24 g/mol
LogP1.36
Rot. Bonds6

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid (PubChem CID 67514399) has the molecular formula C17H29BN2O5 and a molecular weight of 352.24 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid
PubChem CID67514399
Molecular FormulaC17H29BN2O5
Molecular Weight352.24 g/mol
Exact Mass352.22
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(B(O)OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C17H29BN2O5/c1-15(2,3)24-14(21)20-11-13-9-8-12(10-19-13)18(23)25-17(6,7)16(4,5)22/h8-10,22-23H,11H2,1-7H3,(H,20,21)
InChIKeyKFXYEQPHJQRMQU-UHFFFAOYSA-N
XLogP1.36
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid with MolForge

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Related Compounds

(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 131697685
tert-butyl N-[[5-(triazol-2-yl)-2-pyridinyl]methyl]carbamate
CID 166103677
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid
CID 68671916
tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate
CID 137346829
tert-butyl N-[[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]methyl]carbamate
CID 169137281
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid
CID 141328570
[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
CID 123302805
tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 91759510
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
CID 155885675
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid (CID 67514399) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid is CC(C)(C)OC(=O)NCc1ccc(B(O)OC(C)(C)C(C)(C)O)cn1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid?
The InChIKey is KFXYEQPHJQRMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O5/c1-15(2,3)24-14(21)20-11-13-9-8-12(10-19-13)18(23)25-17(6,7)16(4,5)22/h8-10,22-23H,11H2,1-7H3,(H,20,21).
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid has a molecular weight of 352.24 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid is sourced from PubChem (CID 67514399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).