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

C10H15NO3 — CID 104865679

IUPAC2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1(C)CC1
InChIInChI=1S/C10H15NO3/c1-6(7(2)9(13)14)8(12)11-10(3)4-5-10/h4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyRJXMEZNSUIUSQI-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.08
Rot. Bonds3

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

2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 104865679) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid
PubChem CID104865679
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1(C)CC1
InChIInChI=1S/C10H15NO3/c1-6(7(2)9(13)14)8(12)11-10(3)4-5-10/h4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyRJXMEZNSUIUSQI-UHFFFAOYSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.08
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-methylcyclopropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid (CID 104865679) is 2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC1(C)CC1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is RJXMEZNSUIUSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(7(2)9(13)14)8(12)11-10(3)4-5-10/h4-5H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(1-methylcyclopropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 197.23 g/mol, XLogP of 1.08, 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-methylcyclopropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 104865679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).