2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid

C11H17NO3 — CID 104865680

IUPAC2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1(C)CCC1
InChIInChI=1S/C11H17NO3/c1-7(8(2)10(14)15)9(13)12-11(3)5-4-6-11/h4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXBHFWSSJCGTLBE-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.47
Rot. Bonds3

About 2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid (PubChem CID 104865680) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid
PubChem CID104865680
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1(C)CCC1
InChIInChI=1S/C11H17NO3/c1-7(8(2)10(14)15)9(13)12-11(3)5-4-6-11/h4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXBHFWSSJCGTLBE-UHFFFAOYSA-N
XLogP1.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid (CID 104865680) is 2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC1(C)CCC1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is XBHFWSSJCGTLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(8(2)10(14)15)9(13)12-11(3)5-4-6-11/h4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 104865680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).