(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate

C14H21N3O8 — CID 21042081

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate
SMILESCOC(=O)NCCCCC(NC(=O)OC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H21N3O8/c1-23-13(21)15-8-4-3-5-9(16-14(22)24-2)12(20)25-17-10(18)6-7-11(17)19/h9H,3-8H2,1-2H3,(H,15,21)(H,16,22)
InChIKeyGKEZLFIHBLWCTR-UHFFFAOYSA-N
MW359.34 g/mol
LogP-0.16
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate

(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate (PubChem CID 21042081) has the molecular formula C14H21N3O8 and a molecular weight of 359.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate
PubChem CID21042081
Molecular FormulaC14H21N3O8
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate
SMILESCOC(=O)NCCCCC(NC(=O)OC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H21N3O8/c1-23-13(21)15-8-4-3-5-9(16-14(22)24-2)12(20)25-17-10(18)6-7-11(17)19/h9H,3-8H2,1-2H3,(H,15,21)(H,16,22)
InChIKeyGKEZLFIHBLWCTR-UHFFFAOYSA-N
XLogP-0.16
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate (CID 21042081) is (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate is COC(=O)NCCCCC(NC(=O)OC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate?
The InChIKey is GKEZLFIHBLWCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O8/c1-23-13(21)15-8-4-3-5-9(16-14(22)24-2)12(20)25-17-10(18)6-7-11(17)19/h9H,3-8H2,1-2H3,(H,15,21)(H,16,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate?
(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate has a molecular weight of 359.34 g/mol, XLogP of -0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methoxycarbonylamino)hexanoate is sourced from PubChem (CID 21042081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).