3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid

C15H17NO5 — CID 64889021

IUPAC3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid
SMILESC=CCOc1ccc(C(=O)NC2(C(=O)O)CCOC2)cc1
InChIInChI=1S/C15H17NO5/c1-2-8-21-12-5-3-11(4-6-12)13(17)16-15(14(18)19)7-9-20-10-15/h2-6H,1,7-10H2,(H,16,17)(H,18,19)
InChIKeySTQCZFWPOCDWKO-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.22
Rot. Bonds6

About 3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid

3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 64889021) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID64889021
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid
SMILESC=CCOc1ccc(C(=O)NC2(C(=O)O)CCOC2)cc1
InChIInChI=1S/C15H17NO5/c1-2-8-21-12-5-3-11(4-6-12)13(17)16-15(14(18)19)7-9-20-10-15/h2-6H,1,7-10H2,(H,16,17)(H,18,19)
InChIKeySTQCZFWPOCDWKO-UHFFFAOYSA-N
XLogP1.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid
CID 120688779
3-[(3-methoxy-4-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64889609
3-[(3-methoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 64888035
(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 141279182
4-[(4-hydroxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291748
3-[(4-hydroxy-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 107674961
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 113396648
3-[(2-hydroxy-5-methoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 64889956
4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280104

Frequently Asked Questions

What is the IUPAC name of 3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid (CID 64889021) is 3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid is C=CCOc1ccc(C(=O)NC2(C(=O)O)CCOC2)cc1.
What is the InChIKey of 3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is STQCZFWPOCDWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-8-21-12-5-3-11(4-6-12)13(17)16-15(14(18)19)7-9-20-10-15/h2-6H,1,7-10H2,(H,16,17)(H,18,19).
What are the key properties of 3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid?
3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64889021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).