1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid

C13H21NO4 — CID 110192625

IUPAC1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)/C=C(\C)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H21NO4/c1-3-18-11(15)9-10(2)14-13(12(16)17)7-5-4-6-8-13/h9,14H,3-8H2,1-2H3,(H,16,17)/b10-9+
InChIKeyOYCFKBVQIRJQRO-MDZDMXLPSA-N
MW255.31 g/mol
LogP1.83
Rot. Bonds5

About 1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid

1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 110192625) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID110192625
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)/C=C(\C)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H21NO4/c1-3-18-11(15)9-10(2)14-13(12(16)17)7-5-4-6-8-13/h9,14H,3-8H2,1-2H3,(H,16,17)/b10-9+
InChIKeyOYCFKBVQIRJQRO-MDZDMXLPSA-N
XLogP1.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(ethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 24699851
1-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61498908
1-(2-aminobutanoylamino)cyclohexane-1-carboxylic acid
CID 61158693
ethyl (E)-3-(cyclohexylamino)but-2-enoate
CID 15555337
1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid
CID 112729272
1-(hexanoylamino)cycloheptane-1-carboxylic acid
CID 43341577
1-[[2-ethoxyethyl(ethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 63691822
ethyl 3-hydroxybut-2-enoate
CID 54692957
1-[3-(aminomethyl)pentanoylamino]cycloheptane-1-carboxylic acid
CID 81087880
1-(nonanoylamino)cyclohexane-1-carboxylic acid
CID 43350921
1-(nonanoylamino)cycloheptane-1-carboxylic acid
CID 43172633
1-[[methyl(propyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61196038

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid (CID 110192625) is 1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid is CCOC(=O)/C=C(\C)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OYCFKBVQIRJQRO-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-18-11(15)9-10(2)14-13(12(16)17)7-5-4-6-8-13/h9,14H,3-8H2,1-2H3,(H,16,17)/b10-9+.
What are the key properties of 1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 110192625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).