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

C22H36BNO4 — CID 67493007

IUPACtert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
SMILESCCC(CN(C)C(=O)OC(C)(C)C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H36BNO4/c1-10-16(15-24(9)19(25)26-20(2,3)4)17-12-11-13-18(14-17)23-27-21(5,6)22(7,8)28-23/h11-14,16H,10,15H2,1-9H3
InChIKeyLYITUNTYKQFYRT-UHFFFAOYSA-N
MW389.35 g/mol
LogP4.35
Rot. Bonds5

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

tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate (PubChem CID 67493007) has the molecular formula C22H36BNO4 and a molecular weight of 389.35 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
PubChem CID67493007
Molecular FormulaC22H36BNO4
Molecular Weight389.35 g/mol
Exact Mass389.27
IUPAC Nametert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
SMILESCCC(CN(C)C(=O)OC(C)(C)C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H36BNO4/c1-10-16(15-24(9)19(25)26-20(2,3)4)17-12-11-13-18(14-17)23-27-21(5,6)22(7,8)28-23/h11-14,16H,10,15H2,1-9H3
InChIKeyLYITUNTYKQFYRT-UHFFFAOYSA-N
XLogP4.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate (CID 67493007) is tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate is CCC(CN(C)C(=O)OC(C)(C)C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate?
The InChIKey is LYITUNTYKQFYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BNO4/c1-10-16(15-24(9)19(25)26-20(2,3)4)17-12-11-13-18(14-17)23-27-21(5,6)22(7,8)28-23/h11-14,16H,10,15H2,1-9H3.
What are the key properties of tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate?
tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate has a molecular weight of 389.35 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate is sourced from PubChem (CID 67493007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).