N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide

C12H18N2O4 — CID 90294840

IUPACN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide
SMILESCOCC(C)CC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H18N2O4/c1-9(8-18-2)7-10(15)13-5-6-14-11(16)3-4-12(14)17/h3-4,9H,5-8H2,1-2H3,(H,13,15)
InChIKeyKZVXJOGNIZJNBK-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.30
Rot. Bonds7

About N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide (PubChem CID 90294840) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide
PubChem CID90294840
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide
SMILESCOCC(C)CC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H18N2O4/c1-9(8-18-2)7-10(15)13-5-6-14-11(16)3-4-12(14)17/h3-4,9H,5-8H2,1-2H3,(H,13,15)
InChIKeyKZVXJOGNIZJNBK-UHFFFAOYSA-N
XLogP-0.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide?
The IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide (CID 90294840) is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide.
What is the SMILES notation for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide?
The canonical SMILES for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide is COCC(C)CC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide?
The InChIKey is KZVXJOGNIZJNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(8-18-2)7-10(15)13-5-6-14-11(16)3-4-12(14)17/h3-4,9H,5-8H2,1-2H3,(H,13,15).
What are the key properties of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide?
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide has a molecular weight of 254.29 g/mol, XLogP of -0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-3-methylbutanamide is sourced from PubChem (CID 90294840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).