4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid

C11H17NO5 — CID 115438452

IUPAC4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid
SMILESC=CCOC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17NO5/c1-2-5-17-10(15)12-8-11(9(13)14)3-6-16-7-4-11/h2H,1,3-8H2,(H,12,15)(H,13,14)
InChIKeyXXLYCHZZIGZVCT-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.78
Rot. Bonds5

About 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid

4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115438452) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid
PubChem CID115438452
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid
SMILESC=CCOC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17NO5/c1-2-5-17-10(15)12-8-11(9(13)14)3-6-16-7-4-11/h2H,1,3-8H2,(H,12,15)(H,13,14)
InChIKeyXXLYCHZZIGZVCT-UHFFFAOYSA-N
XLogP0.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-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

Related Compounds

4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 167732092
4-[(morpholine-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 113310020
4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440501
4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 113310291
4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
CID 113310182
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
4-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]oxane-4-carboxylic acid
CID 104903845
4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439832
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440356

Frequently Asked Questions

What is the IUPAC name of 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid (CID 115438452) is 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid is C=CCOC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is XXLYCHZZIGZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-2-5-17-10(15)12-8-11(9(13)14)3-6-16-7-4-11/h2H,1,3-8H2,(H,12,15)(H,13,14).
What are the key properties of 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid?
4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).