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

C22H35BN2O4 — CID 90460966

IUPACtert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2N)CC1
InChIInChI=1S/C22H35BN2O4/c1-20(2,3)27-19(26)25-12-10-15(11-13-25)17-9-8-16(14-18(17)24)23-28-21(4,5)22(6,7)29-23/h8-9,14-15H,10-13,24H2,1-7H3
InChIKeyXUAFXFMNLKOFQC-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.68
Rot. Bonds2

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

tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 90460966) has the molecular formula C22H35BN2O4 and a molecular weight of 402.34 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID90460966
Molecular FormulaC22H35BN2O4
Molecular Weight402.34 g/mol
Exact Mass402.27
IUPAC Nametert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2N)CC1
InChIInChI=1S/C22H35BN2O4/c1-20(2,3)27-19(26)25-12-10-15(11-13-25)17-9-8-16(14-18(17)24)23-28-21(4,5)22(6,7)29-23/h8-9,14-15H,10-13,24H2,1-7H3
InChIKeyXUAFXFMNLKOFQC-UHFFFAOYSA-N
XLogP3.68
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate (CID 90460966) is tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is XUAFXFMNLKOFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BN2O4/c1-20(2,3)27-19(26)25-12-10-15(11-13-25)17-9-8-16(14-18(17)24)23-28-21(4,5)22(6,7)29-23/h8-9,14-15H,10-13,24H2,1-7H3.
What are the key properties of tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 402.34 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90460966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).