tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate

C18H32BNO5 — CID 174072908

IUPACtert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC=O)CCC/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H32BNO5/c1-16(2,3)23-15(22)20(13-14-21)12-10-8-9-11-19-24-17(4,5)18(6,7)25-19/h9,11,14H,8,10,12-13H2,1-7H3/b11-9+
InChIKeyDRYGYBQQLFROKX-PKNBQFBNSA-N
MW353.27 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate

tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate (PubChem CID 174072908) has the molecular formula C18H32BNO5 and a molecular weight of 353.27 g/mol. Its IUPAC name is tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate
PubChem CID174072908
Molecular FormulaC18H32BNO5
Molecular Weight353.27 g/mol
Exact Mass353.24
IUPAC Nametert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC=O)CCC/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H32BNO5/c1-16(2,3)23-15(22)20(13-14-21)12-10-8-9-11-19-24-17(4,5)18(6,7)25-19/h9,11,14H,8,10,12-13H2,1-7H3/b11-9+
InChIKeyDRYGYBQQLFROKX-PKNBQFBNSA-N
XLogP3.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl]carbamate
CID 155738497
3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid
CID 174053032
tert-butyl [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] carbonate
CID 25023111
[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate
CID 53304621
tert-butyl N-[(1-methylcyclopropyl)methyl]-N-(2-oxoethyl)carbamate;methane
CID 143848647
sodium;3-bromoprop-1-yne;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl N-methyl-N-(4-prop-2-ynoxybutyl)carbamate;tert-butyl N-methyl-N-[(E)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enyl]carbamate;deuterio(fluoro)methane;hydride
CID 167595686
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
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate
CID 130281670
tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidine-1-carboxylate
CID 123586095
2-[(E)-5-chloropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11128132
2-[(E)-5-bromopent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167722175
tert-butyl N-[(2-methylcyclopropyl)methyl]-N-(2-oxoethyl)carbamate
CID 139293232

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate?
The IUPAC name of tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate (CID 174072908) is tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate?
The canonical SMILES for tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate is CC(C)(C)OC(=O)N(CC=O)CCC/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate?
The InChIKey is DRYGYBQQLFROKX-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H32BNO5/c1-16(2,3)23-15(22)20(13-14-21)12-10-8-9-11-19-24-17(4,5)18(6,7)25-19/h9,11,14H,8,10,12-13H2,1-7H3/b11-9+.
What are the key properties of tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate?
tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate has a molecular weight of 353.27 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate is sourced from PubChem (CID 174072908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).