2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate

C16H25N3O8 — CID 58340972

IUPAC2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate
SMILESCOCCOC(=O)NCCOCCONC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H25N3O8/c1-24-9-11-26-16(23)17-6-8-25-10-12-27-18-13(20)3-2-7-19-14(21)4-5-15(19)22/h4-5H,2-3,6-12H2,1H3,(H,17,23)(H,18,20)
InChIKeyNIKRJKZGIKFIKR-UHFFFAOYSA-N
MW387.39 g/mol
LogP-0.87
Rot. Bonds14

About 2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate

2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate (PubChem CID 58340972) has the molecular formula C16H25N3O8 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate
PubChem CID58340972
Molecular FormulaC16H25N3O8
Molecular Weight387.39 g/mol
Exact Mass387.16
IUPAC Name2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate
SMILESCOCCOC(=O)NCCOCCONC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H25N3O8/c1-24-9-11-26-16(23)17-6-8-25-10-12-27-18-13(20)3-2-7-19-14(21)4-5-15(19)22/h4-5H,2-3,6-12H2,1H3,(H,17,23)(H,18,20)
InChIKeyNIKRJKZGIKFIKR-UHFFFAOYSA-N
XLogP-0.87
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate (CID 58340972) is 2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate is COCCOC(=O)NCCOCCONC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate?
The InChIKey is NIKRJKZGIKFIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O8/c1-24-9-11-26-16(23)17-6-8-25-10-12-27-18-13(20)3-2-7-19-14(21)4-5-15(19)22/h4-5H,2-3,6-12H2,1H3,(H,17,23)(H,18,20).
What are the key properties of 2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate?
2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate has a molecular weight of 387.39 g/mol, XLogP of -0.87, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate is sourced from PubChem (CID 58340972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).