tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate

C24H38BNO4 — CID 174101454

IUPACtert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(B3OCCC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C24H38BNO4/c1-22(2,3)29-21(27)26-15-12-19(13-16-26)18-8-10-20(11-9-18)25-28-17-14-23(4,5)24(6,7)30-25/h8-11,19H,12-17H2,1-7H3
InChIKeyDUMNDYUCEBOHJQ-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.74
Rot. Bonds2

About tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 174101454) has the molecular formula C24H38BNO4 and a molecular weight of 415.38 g/mol. Its IUPAC name is tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID174101454
Molecular FormulaC24H38BNO4
Molecular Weight415.38 g/mol
Exact Mass415.29
IUPAC Nametert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(B3OCCC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C24H38BNO4/c1-22(2,3)29-21(27)26-15-12-19(13-16-26)18-8-10-20(11-9-18)25-28-17-14-23(4,5)24(6,7)30-25/h8-11,19H,12-17H2,1-7H3
InChIKeyDUMNDYUCEBOHJQ-UHFFFAOYSA-N
XLogP4.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 147232508
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 133058705
tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 153337166
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169095105
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 147015714
tert-butyl (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 10344222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate (CID 174101454) is tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(B3OCCC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is DUMNDYUCEBOHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BNO4/c1-22(2,3)29-21(27)26-15-12-19(13-16-26)18-8-10-20(11-9-18)25-28-17-14-23(4,5)24(6,7)30-25/h8-11,19H,12-17H2,1-7H3.
What are the key properties of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 415.38 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 174101454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).