1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid

C11H17NO3 — CID 24699132

IUPAC1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C=C/C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H17NO3/c1-2-6-9(13)12-11(10(14)15)7-4-3-5-8-11/h2,6H,3-5,7-8H2,1H3,(H,12,13)(H,14,15)/b6-2+
InChIKeyNSJFWAUYQROWKJ-QHHAFSJGSA-N
MW211.26 g/mol
LogP1.47
Rot. Bonds3

About 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid

1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 24699132) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID24699132
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C=C/C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H17NO3/c1-2-6-9(13)12-11(10(14)15)7-4-3-5-8-11/h2,6H,3-5,7-8H2,1H3,(H,12,13)(H,14,15)/b6-2+
InChIKeyNSJFWAUYQROWKJ-QHHAFSJGSA-N
XLogP1.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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'}

Analyze 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 24699132) is 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid is C/C=C/C(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NSJFWAUYQROWKJ-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-6-9(13)12-11(10(14)15)7-4-3-5-8-11/h2,6H,3-5,7-8H2,1H3,(H,12,13)(H,14,15)/b6-2+.
What are the key properties of 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24699132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).