tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane

C27H48BNO4 — CID 143624987

IUPACtert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)OB(OC(C)(C)C)c1cccc(CCC2CCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H42BNO4.C2H6/c1-19(2)30-26(31-25(6,7)8)21-13-11-12-20(18-21)15-16-22-14-9-10-17-27(22)23(28)29-24(3,4)5;1-2/h11-13,18-19,22H,9-10,14-17H2,1-8H3;1-2H3
InChIKeyKBYWGHIRZVOTSX-UHFFFAOYSA-N
MW461.50 g/mol
LogP6.37
Rot. Bonds7

About tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane

tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane (PubChem CID 143624987) has the molecular formula C27H48BNO4 and a molecular weight of 461.50 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane
PubChem CID143624987
Molecular FormulaC27H48BNO4
Molecular Weight461.50 g/mol
Exact Mass461.37
IUPAC Nametert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)OB(OC(C)(C)C)c1cccc(CCC2CCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H42BNO4.C2H6/c1-19(2)30-26(31-25(6,7)8)21-13-11-12-20(18-21)15-16-22-14-9-10-17-27(22)23(28)29-24(3,4)5;1-2/h11-13,18-19,22H,9-10,14-17H2,1-8H3;1-2H3
InChIKeyKBYWGHIRZVOTSX-UHFFFAOYSA-N
XLogP6.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
tert-butyl 2-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 71631648
tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate
CID 24969057
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
CID 129385196
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane (CID 143624987) is tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane is CC.CC(C)OB(OC(C)(C)C)c1cccc(CCC2CCCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane?
The InChIKey is KBYWGHIRZVOTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BNO4.C2H6/c1-19(2)30-26(31-25(6,7)8)21-13-11-12-20(18-21)15-16-22-14-9-10-17-27(22)23(28)29-24(3,4)5;1-2/h11-13,18-19,22H,9-10,14-17H2,1-8H3;1-2H3.
What are the key properties of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane?
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane has a molecular weight of 461.50 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 143624987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).