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

C23H36BNO4 — CID 169114063

IUPACtert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H36BNO4/c1-16-9-14-19(25(15-16)20(26)27-21(2,3)4)17-10-12-18(13-11-17)24-28-22(5,6)23(7,8)29-24/h10-13,16,19H,9,14-15H2,1-8H3
InChIKeyPDSPJBJZGLOMSY-UHFFFAOYSA-N
MW401.36 g/mol
LogP4.69
Rot. Bonds2

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

tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 169114063) has the molecular formula C23H36BNO4 and a molecular weight of 401.36 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID169114063
Molecular FormulaC23H36BNO4
Molecular Weight401.36 g/mol
Exact Mass401.27
IUPAC Nametert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H36BNO4/c1-16-9-14-19(25(15-16)20(26)27-21(2,3)4)17-10-12-18(13-11-17)24-28-22(5,6)23(7,8)29-24/h10-13,16,19H,9,14-15H2,1-8H3
InChIKeyPDSPJBJZGLOMSY-UHFFFAOYSA-N
XLogP4.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.69
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 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 168993042
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
CID 165080207
tert-butyl (2S,4S)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
CID 58294261
tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
CID 142572825
tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
CID 164750810
tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 133058705
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 123562666
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 (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 175471046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate (CID 169114063) is tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate is CC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is PDSPJBJZGLOMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BNO4/c1-16-9-14-19(25(15-16)20(26)27-21(2,3)4)17-10-12-18(13-11-17)24-28-22(5,6)23(7,8)29-24/h10-13,16,19H,9,14-15H2,1-8H3.
What are the key properties of tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 401.36 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 169114063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).