1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate

C22H37NO6 — CID 87253097

IUPAC1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H37NO6/c1-22(2,3)28-20(26)14-12-10-8-6-4-5-7-9-11-13-15-21(27)29-23-18(24)16-17-19(23)25/h4-17H2,1-3H3
InChIKeyUCCODDDNCGMCPF-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.62
Rot. Bonds14

About 1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate

1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate (PubChem CID 87253097) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
PubChem CID87253097
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H37NO6/c1-22(2,3)28-20(26)14-12-10-8-6-4-5-7-9-11-13-15-21(27)29-23-18(24)16-17-19(23)25/h4-17H2,1-3H3
InChIKeyUCCODDDNCGMCPF-UHFFFAOYSA-N
XLogP4.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide
CID 87129877
12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride
CID 162160619
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451
tert-butyl 2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetate
CID 162050928
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate?
The IUPAC name of 1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate (CID 87253097) is 1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate.
What is the SMILES notation for 1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate?
The canonical SMILES for 1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate is CC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate?
The InChIKey is UCCODDDNCGMCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6/c1-22(2,3)28-20(26)14-12-10-8-6-4-5-7-9-11-13-15-21(27)29-23-18(24)16-17-19(23)25/h4-17H2,1-3H3.
What are the key properties of 1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate?
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate has a molecular weight of 411.54 g/mol, XLogP of 4.62, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate is sourced from PubChem (CID 87253097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).