4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid

C11H17NO4 — CID 77009219

IUPAC4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCOC1CCCC1
InChIInChI=1S/C11H17NO4/c13-10(5-6-11(14)15)12-7-8-16-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,12,13)(H,14,15)
InChIKeyJQNXYMCQHYTHJV-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.70
Rot. Bonds6

About 4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid

4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid (PubChem CID 77009219) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid
PubChem CID77009219
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCOC1CCCC1
InChIInChI=1S/C11H17NO4/c13-10(5-6-11(14)15)12-7-8-16-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,12,13)(H,14,15)
InChIKeyJQNXYMCQHYTHJV-UHFFFAOYSA-N
XLogP0.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-aminophenyl)-N-(2-cyclohexyloxyethyl)prop-2-enamide
CID 115344193
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
N-(2-cyclohexyloxyethyl)cyclohexanecarboxamide
CID 140689700
1-(2-cyclohexyloxyethyl)-3-methylurea
CID 115588478
4-chloro-N-(2-cyclopentyloxyethyl)butanamide
CID 63828950
trans-(1R,2R)-2-(2-cyclopentyloxyethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 98583524
cis-(1R,2S)-2-(2-cyclopentyloxyethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 98583525
N-(2-cyclohexyloxyethyl)-2,2-dimethylpropanamide
CID 61149982
N-(2-cyclopentyloxyethyl)-3-sulfanylpropanamide
CID 107030121
1-(2-cyclohexyloxyethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 63833547
(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid
CID 104759078
(2R,5S)-5-(2-cyclohexyloxyethylcarbamoyl)oxolane-2-carboxylic acid
CID 102945281

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid (CID 77009219) is 4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NCCOC1CCCC1.
What is the InChIKey of 4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid?
The InChIKey is JQNXYMCQHYTHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c13-10(5-6-11(14)15)12-7-8-16-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,12,13)(H,14,15).
What are the key properties of 4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid?
4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyloxyethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77009219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).