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

C20H30BNO4 — CID 59166267

IUPACtert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C20H30BNO4/c1-17(2,3)24-16(23)22-20(11-12-20)14-9-8-10-15(13-14)21-25-18(4,5)19(6,7)26-21/h8-10,13H,11-12H2,1-7H3,(H,22,23)
InChIKeyLJHCQZRGLWDXOP-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.50
Rot. Bonds3

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

tert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate (PubChem CID 59166267) has the molecular formula C20H30BNO4 and a molecular weight of 359.28 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate
PubChem CID59166267
Molecular FormulaC20H30BNO4
Molecular Weight359.28 g/mol
Exact Mass359.23
IUPAC Nametert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C20H30BNO4/c1-17(2,3)24-16(23)22-20(11-12-20)14-9-8-10-15(13-14)21-25-18(4,5)19(6,7)26-21/h8-10,13H,11-12H2,1-7H3,(H,22,23)
InChIKeyLJHCQZRGLWDXOP-UHFFFAOYSA-N
XLogP3.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate (CID 59166267) is tert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate?
The InChIKey is LJHCQZRGLWDXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BNO4/c1-17(2,3)24-16(23)22-20(11-12-20)14-9-8-10-15(13-14)21-25-18(4,5)19(6,7)26-21/h8-10,13H,11-12H2,1-7H3,(H,22,23).
What are the key properties of tert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate?
tert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate has a molecular weight of 359.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 59166267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).