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

C22H40BNO6 — CID 155738497

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(CCCC/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40BNO6/c1-19(2,3)27-17(25)24(18(26)28-20(4,5)6)16-14-12-11-13-15-23-29-21(7,8)22(9,10)30-23/h13,15H,11-12,14,16H2,1-10H3/b15-13+
InChIKeyFSEAKMHRJPFUDA-FYWRMAATSA-N
MW425.38 g/mol
LogP5.52
Rot. Bonds6

About 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

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 (PubChem CID 155738497) has the molecular formula C22H40BNO6 and a molecular weight of 425.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155738497
Molecular FormulaC22H40BNO6
Molecular Weight425.38 g/mol
Exact Mass425.29
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(CCCC/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40BNO6/c1-19(2,3)27-17(25)24(18(26)28-20(4,5)6)16-14-12-11-13-15-23-29-21(7,8)22(9,10)30-23/h13,15H,11-12,14,16H2,1-10H3/b15-13+
InChIKeyFSEAKMHRJPFUDA-FYWRMAATSA-N
XLogP5.52
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate
CID 174072908
[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate
CID 53304621
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
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
4,4,5,5-tetramethyl-2-non-1-enyl-1,3,2-dioxaborolane
CID 86013616
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
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-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10738534
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
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(CCCC/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is FSEAKMHRJPFUDA-FYWRMAATSA-N. The full InChI is InChI=1S/C22H40BNO6/c1-19(2,3)27-17(25)24(18(26)28-20(4,5)6)16-14-12-11-13-15-23-29-21(7,8)22(9,10)30-23/h13,15H,11-12,14,16H2,1-10H3/b15-13+.
What are the key properties of 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?
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 has a molecular weight of 425.38 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155738497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).