[(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate

C19H30BClN2O5 — CID 167708157

IUPAC[(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Cl)C(C)[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H]1C
InChIInChI=1S/C19H30BClN2O5/c1-11-15(10-25-13(3)24)26-17(21)12(2)16(11)23-9-14(8-22-23)20-27-18(4,5)19(6,7)28-20/h8-9,11-12,15-17H,10H2,1-7H3/t11-,12?,15?,16-,17+/m0/s1
InChIKeyZKOFLIQAVLXOGO-JJDYJZNPSA-N
MW412.72 g/mol
LogP2.52
Rot. Bonds4

About [(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate

[(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 167708157) has the molecular formula C19H30BClN2O5 and a molecular weight of 412.72 g/mol. Its IUPAC name is [(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID167708157
Molecular FormulaC19H30BClN2O5
Molecular Weight412.72 g/mol
Exact Mass412.19
IUPAC Name[(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Cl)C(C)[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H]1C
InChIInChI=1S/C19H30BClN2O5/c1-11-15(10-25-13(3)24)26-17(21)12(2)16(11)23-9-14(8-22-23)20-27-18(4,5)19(6,7)28-20/h8-9,11-12,15-17H,10H2,1-7H3/t11-,12?,15?,16-,17+/m0/s1
InChIKeyZKOFLIQAVLXOGO-JJDYJZNPSA-N
XLogP2.52
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.72
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate (CID 167708157) is [(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Cl)C(C)[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H]1C.
What is the InChIKey of [(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is ZKOFLIQAVLXOGO-JJDYJZNPSA-N. The full InChI is InChI=1S/C19H30BClN2O5/c1-11-15(10-25-13(3)24)26-17(21)12(2)16(11)23-9-14(8-22-23)20-27-18(4,5)19(6,7)28-20/h8-9,11-12,15-17H,10H2,1-7H3/t11-,12?,15?,16-,17+/m0/s1.
What are the key properties of [(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
[(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 412.72 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 167708157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).