tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H32BNO3 — CID 177140554

IUPACtert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@H]1B(C2=CCN(C(=O)OC(C)(C)C)CC2)OC(C)(C)C1C
InChIInChI=1S/C18H32BNO3/c1-8-15-13(2)18(6,7)23-19(15)14-9-11-20(12-10-14)16(21)22-17(3,4)5/h9,13,15H,8,10-12H2,1-7H3/t13?,15-/m1/s1
InChIKeyOYDQJXMCFCJLHF-AWKYBWMHSA-N
MW321.27 g/mol
LogP4.31
Rot. Bonds2

About tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177140554) has the molecular formula C18H32BNO3 and a molecular weight of 321.27 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177140554
Molecular FormulaC18H32BNO3
Molecular Weight321.27 g/mol
Exact Mass321.25
IUPAC Nametert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@H]1B(C2=CCN(C(=O)OC(C)(C)C)CC2)OC(C)(C)C1C
InChIInChI=1S/C18H32BNO3/c1-8-15-13(2)18(6,7)23-19(15)14-9-11-20(12-10-14)16(21)22-17(3,4)5/h9,13,15H,8,10-12H2,1-7H3/t13?,15-/m1/s1
InChIKeyOYDQJXMCFCJLHF-AWKYBWMHSA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4,4-dimethyl-1,3,2-dioxaboretan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58946489
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
2-bromoaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanethiol
CID 159411259
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140811758
4-bromo-2-methoxyaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159685114
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate
CID 176620707
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154727855
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
4-bromo-5-methyl-2-propan-2-ylaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159221771
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 177140554) is tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC[C@H]1B(C2=CCN(C(=O)OC(C)(C)C)CC2)OC(C)(C)C1C.
What is the InChIKey of tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OYDQJXMCFCJLHF-AWKYBWMHSA-N. The full InChI is InChI=1S/C18H32BNO3/c1-8-15-13(2)18(6,7)23-19(15)14-9-11-20(12-10-14)16(21)22-17(3,4)5/h9,13,15H,8,10-12H2,1-7H3/t13?,15-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 321.27 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177140554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).