4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate

C11H16NO3- — CID 3628246

IUPAC4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate
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)/p-1
InChIKeyIRBGCRGCLJXWBN-UHFFFAOYSA-M
MW210.25 g/mol
LogP0.08
Rot. Bonds3

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

4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate (PubChem CID 3628246) has the molecular formula C11H16NO3- and a molecular weight of 210.25 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate
PubChem CID3628246
Molecular FormulaC11H16NO3-
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate
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)/p-1
InChIKeyIRBGCRGCLJXWBN-UHFFFAOYSA-M
XLogP0.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-enoate?
The IUPAC name of 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate (CID 3628246) is 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate is CN(C(=O)C=CC(=O)[O-])C1CCCCC1.
What is the InChIKey of 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate?
The InChIKey is IRBGCRGCLJXWBN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate?
4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate has a molecular weight of 210.25 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 3628246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).