tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate

C18H34BNO4 — CID 174043370

IUPACtert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate
SMILESCC/C=C(\CC(C)B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34BNO4/c1-10-11-14(20-15(21)22-16(3,4)5)12-13(2)19-23-17(6,7)18(8,9)24-19/h11,13H,10,12H2,1-9H3,(H,20,21)/b14-11+
InChIKeyBYDLWMOJUZWHFF-SDNWHVSQSA-N
MW339.29 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate

tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate (PubChem CID 174043370) has the molecular formula C18H34BNO4 and a molecular weight of 339.29 g/mol. Its IUPAC name is tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate
PubChem CID174043370
Molecular FormulaC18H34BNO4
Molecular Weight339.29 g/mol
Exact Mass339.26
IUPAC Nametert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate
SMILESCC/C=C(\CC(C)B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34BNO4/c1-10-11-14(20-15(21)22-16(3,4)5)12-13(2)19-23-17(6,7)18(8,9)24-19/h11,13H,10,12H2,1-9H3,(H,20,21)/b14-11+
InChIKeyBYDLWMOJUZWHFF-SDNWHVSQSA-N
XLogP4.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 167729474
tert-butyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanoate
CID 11680774
tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate
CID 163711791
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 138039606
tert-butyl N-[1-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-1-oxopropan-2-yl]carbamate
CID 149117099
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 12680495
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate
CID 174072947
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648
tert-butyl N-propanoylcarbamate;molecular fluorine
CID 90778039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate (CID 174043370) is tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate is CC/C=C(\CC(C)B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate?
The InChIKey is BYDLWMOJUZWHFF-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H34BNO4/c1-10-11-14(20-15(21)22-16(3,4)5)12-13(2)19-23-17(6,7)18(8,9)24-19/h11,13H,10,12H2,1-9H3,(H,20,21)/b14-11+.
What are the key properties of tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate?
tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate has a molecular weight of 339.29 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate is sourced from PubChem (CID 174043370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).