4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid

C11H17NO3 — CID 121219316

IUPAC4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C11H17NO3/c1-8(11(14)15)7-10(13)12-9-5-3-2-4-6-9/h9H,1-7H2,(H,12,13)(H,14,15)
InChIKeyWXGPMLBXXLAHPS-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.47
Rot. Bonds4

About 4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid

4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid (PubChem CID 121219316) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid
PubChem CID121219316
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C11H17NO3/c1-8(11(14)15)7-10(13)12-9-5-3-2-4-6-9/h9H,1-7H2,(H,12,13)(H,14,15)
InChIKeyWXGPMLBXXLAHPS-UHFFFAOYSA-N
XLogP1.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
2-[(cycloheptylamino)methyl]prop-2-enoic acid
CID 103237247
4-(cycloheptylamino)-4-oxobutanoic acid
CID 2932888
cycloheptylcycloheptane;2-methylidenebutanedioic acid
CID 175019086
N-cyclooctylpropanamide
CID 3387497
N-cycloundecyl-2-sulfanylacetamide
CID 59400510
N-cyclodecylpropanamide
CID 122483649
N-cyclododecylpropanamide
CID 2784600
N-cycloheptyl-2-sulfanylacetamide
CID 60650052
N'-cyclopentylpropanediamide
CID 126996415
2-chloro-N-cyclododecylacetamide
CID 4285747
N-cyclohexyl-2-methylprop-2-enamide;2-methylprop-2-enoic acid
CID 175055430

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid (CID 121219316) is 4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)NC1CCCCC1)C(=O)O.
What is the InChIKey of 4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is WXGPMLBXXLAHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(11(14)15)7-10(13)12-9-5-3-2-4-6-9/h9H,1-7H2,(H,12,13)(H,14,15).
What are the key properties of 4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid?
4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 121219316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).