tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C28H45BN2O6 — CID 157076439

IUPACtert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1(C)C.Cc1cc(N)c(OC2CC2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BNO3.C12H21NO3/c1-10-8-13(18)14(19-11-6-7-11)9-12(10)17-20-15(2,3)16(4,5)21-17;1-11(2,3)16-10(15)13-7-6-9(14)8-12(13,4)5/h8-9,11H,6-7,18H2,1-5H3;6-8H2,1-5H3
InChIKeyADAIBLCKKIGUHC-UHFFFAOYSA-N
MW516.49 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 157076439) has the molecular formula C28H45BN2O6 and a molecular weight of 516.49 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID157076439
Molecular FormulaC28H45BN2O6
Molecular Weight516.49 g/mol
Exact Mass516.34
IUPAC Nametert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1(C)C.Cc1cc(N)c(OC2CC2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BNO3.C12H21NO3/c1-10-8-13(18)14(19-11-6-7-11)9-12(10)17-20-15(2,3)16(4,5)21-17;1-11(2,3)16-10(15)13-7-6-9(14)8-12(13,4)5/h8-9,11H,6-7,18H2,1-5H3;6-8H2,1-5H3
InChIKeyADAIBLCKKIGUHC-UHFFFAOYSA-N
XLogP4.78
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 157076439) is tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)(C)OC(=O)N1CCC(=O)CC1(C)C.Cc1cc(N)c(OC2CC2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is ADAIBLCKKIGUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO3.C12H21NO3/c1-10-8-13(18)14(19-11-6-7-11)9-12(10)17-20-15(2,3)16(4,5)21-17;1-11(2,3)16-10(15)13-7-6-9(14)8-12(13,4)5/h8-9,11H,6-7,18H2,1-5H3;6-8H2,1-5H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 516.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate;2-cyclopropyloxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 157076439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).