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

C14H21NO6 — CID 166007558

IUPAC1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
SMILESCC(CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-9(13(19)20-14(2,3)4)5-8-12(18)21-15-10(16)6-7-11(15)17/h9H,5-8H2,1-4H3
InChIKeyRDIAONOGUYAQPO-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.35
Rot. Bonds5

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

1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate (PubChem CID 166007558) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
PubChem CID166007558
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
SMILESCC(CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-9(13(19)20-14(2,3)4)5-8-12(18)21-15-10(16)6-7-11(15)17/h9H,5-8H2,1-4H3
InChIKeyRDIAONOGUYAQPO-UHFFFAOYSA-N
XLogP1.35
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate
CID 166869188
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561
(2,5-dioxopyrrolidin-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate
CID 162190830
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136
1-O-tert-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]oxybutanedioate
CID 122671163
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
tert-butyl carbamate;(2,5-dioxopyrrolidin-1-yl) 2-aminoacetate
CID 143366500

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate (CID 166007558) is 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate is CC(CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate?
The InChIKey is RDIAONOGUYAQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-9(13(19)20-14(2,3)4)5-8-12(18)21-15-10(16)6-7-11(15)17/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate?
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate has a molecular weight of 299.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate is sourced from PubChem (CID 166007558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).