tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate

C16H26BN3O4 — CID 86682142

IUPACtert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H26BN3O4/c1-14(2,3)22-13(21)20-10-12-18-8-11(9-19-12)17-23-15(4,5)16(6,7)24-17/h8-9H,10H2,1-7H3,(H,20,21)
InChIKeyKVKZDKWDTAMTQF-UHFFFAOYSA-N
MW335.21 g/mol
LogP1.80
Rot. Bonds3

About tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate

tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate (PubChem CID 86682142) has the molecular formula C16H26BN3O4 and a molecular weight of 335.21 g/mol. Its IUPAC name is tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate
PubChem CID86682142
Molecular FormulaC16H26BN3O4
Molecular Weight335.21 g/mol
Exact Mass335.20
IUPAC Nametert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H26BN3O4/c1-14(2,3)22-13(21)20-10-12-18-8-11(9-19-12)17-23-15(4,5)16(6,7)24-17/h8-9H,10H2,1-7H3,(H,20,21)
InChIKeyKVKZDKWDTAMTQF-UHFFFAOYSA-N
XLogP1.80
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate (CID 86682142) is tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate?
The InChIKey is KVKZDKWDTAMTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O4/c1-14(2,3)22-13(21)20-10-12-18-8-11(9-19-12)17-23-15(4,5)16(6,7)24-17/h8-9H,10H2,1-7H3,(H,20,21).
What are the key properties of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate?
tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate has a molecular weight of 335.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]carbamate is sourced from PubChem (CID 86682142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).