4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid

C12H17NO4 — CID 88879077

IUPAC4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)N(C=O)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H17NO4/c1-2-11(15)13(8-14)7-9-3-5-10(6-4-9)12(16)17/h2,8-10H,1,3-7H2,(H,16,17)
InChIKeyOXQODXUXUXVTDP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.05
Rot. Bonds5

About 4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 88879077) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID88879077
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)N(C=O)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H17NO4/c1-2-11(15)13(8-14)7-9-3-5-10(6-4-9)12(16)17/h2,8-10H,1,3-7H2,(H,16,17)
InChIKeyOXQODXUXUXVTDP-UHFFFAOYSA-N
XLogP1.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 88879077) is 4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid is C=CC(=O)N(C=O)CC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OXQODXUXUXVTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-11(15)13(8-14)7-9-3-5-10(6-4-9)12(16)17/h2,8-10H,1,3-7H2,(H,16,17).
What are the key properties of 4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 88879077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).