benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H26BNO4 — CID 71306291

IUPACbenzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1(C)OB(C2=CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C
InChIInChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-11-8-12-21(13-16)17(22)23-14-15-9-6-5-7-10-15/h5-7,9-11H,8,12-14H2,1-4H3
InChIKeyZZUPINGQWPCARD-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.59
Rot. Bonds3

About benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 71306291) has the molecular formula C19H26BNO4 and a molecular weight of 343.23 g/mol. Its IUPAC name is benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID71306291
Molecular FormulaC19H26BNO4
Molecular Weight343.23 g/mol
Exact Mass343.20
IUPAC Namebenzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1(C)OB(C2=CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C
InChIInChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-11-8-12-21(13-16)17(22)23-14-15-9-6-5-7-10-15/h5-7,9-11H,8,12-14H2,1-4H3
InChIKeyZZUPINGQWPCARD-UHFFFAOYSA-N
XLogP3.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.59
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 benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 71306291) is benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC1(C)OB(C2=CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C.
What is the InChIKey of benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZZUPINGQWPCARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-11-8-12-21(13-16)17(22)23-14-15-9-6-5-7-10-15/h5-7,9-11H,8,12-14H2,1-4H3.
What are the key properties of benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 343.23 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71306291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).