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

C21H35BN4O4 — CID 71646934

IUPACtert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H35BN4O4/c1-19(2,3)28-18(27)26-11-9-10-16(14-26)25(8)17-23-12-15(13-24-17)22-29-20(4,5)21(6,7)30-22/h12-13,16H,9-11,14H2,1-8H3
InChIKeyUPGGYIOTCLVOGE-UHFFFAOYSA-N
MW418.35 g/mol
LogP2.61
Rot. Bonds3

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

tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 71646934) has the molecular formula C21H35BN4O4 and a molecular weight of 418.35 g/mol. Its IUPAC name is tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID71646934
Molecular FormulaC21H35BN4O4
Molecular Weight418.35 g/mol
Exact Mass418.28
IUPAC Nametert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H35BN4O4/c1-19(2,3)28-18(27)26-11-9-10-16(14-26)25(8)17-23-12-15(13-24-17)22-29-20(4,5)21(6,7)30-22/h12-13,16H,9-11,14H2,1-8H3
InChIKeyUPGGYIOTCLVOGE-UHFFFAOYSA-N
XLogP2.61
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71633532
tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71633526
tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 99884606
tert-butyl (3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 99867914
tert-butyl N-[(2S)-1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99867147
tert-butyl N-[(2R)-1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99867146
tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 99884513
tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 172644826
tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 99884415
tert-butyl (3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidine-1-carboxylate
CID 71629514
tert-butyl 2-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71631304
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 71646934) is tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is UPGGYIOTCLVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BN4O4/c1-19(2,3)28-18(27)26-11-9-10-16(14-26)25(8)17-23-12-15(13-24-17)22-29-20(4,5)21(6,7)30-22/h12-13,16H,9-11,14H2,1-8H3.
What are the key properties of tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 418.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71646934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).