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

C12H19NO3 — CID 104866198

IUPAC4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC1(NC(=O)C(C)=C(C)C(=O)O)CCC1
InChIInChI=1S/C12H19NO3/c1-4-12(6-5-7-12)13-10(14)8(2)9(3)11(15)16/h4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyBAMNKKCTQAIBDG-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.86
Rot. Bonds4

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

4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 104866198) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID104866198
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC1(NC(=O)C(C)=C(C)C(=O)O)CCC1
InChIInChI=1S/C12H19NO3/c1-4-12(6-5-7-12)13-10(14)8(2)9(3)11(15)16/h4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyBAMNKKCTQAIBDG-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.86
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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Related Compounds

(Z)-4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267074
(Z)-4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid;2-methylpropan-2-amine
CID 173776839
(Z)-2,3-dimethyl-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
CID 55167348
2,3-Dimethyl-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
CID 76210590
2,3-Dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
CID 76991668
4-(Tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991702
2,3-Dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
CID 76992153
2,3-Dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobut-2-enoic acid
CID 76992705
4-(3-Ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77055810
2,3-Dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid
CID 104862410
4-(2-Cyclobutylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104864405
2,3-Dimethyl-4-[(1-methylcyclobutyl)amino]-4-oxobut-2-enoic acid
CID 104865680

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 104866198) is 4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCC1(NC(=O)C(C)=C(C)C(=O)O)CCC1.
What is the InChIKey of 4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is BAMNKKCTQAIBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-12(6-5-7-12)13-10(14)8(2)9(3)11(15)16/h4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 104866198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).