[(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C19H32BNO4 — CID 139021283

IUPAC[(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC(C)[C@@H]1CCO[C@@H]1C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C19H32BNO4/c1-13(2)15-9-12-23-16(15)17(22)21-10-7-14(8-11-21)20-24-18(3,4)19(5,6)25-20/h7,13,15-16H,8-12H2,1-6H3/t15-,16-/m0/s1
InChIKeyNWAUNPGQVBQHMF-HOTGVXAUSA-N
MW349.28 g/mol
LogP2.84
Rot. Bonds3

About [(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 139021283) has the molecular formula C19H32BNO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is [(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID139021283
Molecular FormulaC19H32BNO4
Molecular Weight349.28 g/mol
Exact Mass349.24
IUPAC Name[(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC(C)[C@@H]1CCO[C@@H]1C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C19H32BNO4/c1-13(2)15-9-12-23-16(15)17(22)21-10-7-14(8-11-21)20-24-18(3,4)19(5,6)25-20/h7,13,15-16H,8-12H2,1-6H3/t15-,16-/m0/s1
InChIKeyNWAUNPGQVBQHMF-HOTGVXAUSA-N
XLogP2.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 139021283) is [(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CC(C)[C@@H]1CCO[C@@H]1C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of [(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is NWAUNPGQVBQHMF-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H32BNO4/c1-13(2)15-9-12-23-16(15)17(22)21-10-7-14(8-11-21)20-24-18(3,4)19(5,6)25-20/h7,13,15-16H,8-12H2,1-6H3/t15-,16-/m0/s1.
What are the key properties of [(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 349.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 139021283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).