4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid

C11H17NO3 — CID 3628247

IUPAC4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)C=CC(=O)O)C1CCCCC1
InChIInChI=1S/C11H17NO3/c1-12(9-5-3-2-4-6-9)10(13)7-8-11(14)15/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyIRBGCRGCLJXWBN-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.42
Rot. Bonds3

About 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid

4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid (PubChem CID 3628247) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid
PubChem CID3628247
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)C=CC(=O)O)C1CCCCC1
InChIInChI=1S/C11H17NO3/c1-12(9-5-3-2-4-6-9)10(13)7-8-11(14)15/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyIRBGCRGCLJXWBN-UHFFFAOYSA-N
XLogP1.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
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 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid (CID 3628247) is 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid is CN(C(=O)C=CC(=O)O)C1CCCCC1.
What is the InChIKey of 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is IRBGCRGCLJXWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-12(9-5-3-2-4-6-9)10(13)7-8-11(14)15/h7-9H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid?
4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3628247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).