4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid

C15H17NO4 — CID 77115033

IUPAC4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
SMILESCc1ccccc1C=CC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C15H17NO4/c1-10-4-2-3-5-11(10)6-7-14(17)16-13-9-20-8-12(13)15(18)19/h2-7,12-13H,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyJQXZZKSPKRFFSI-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.22
Rot. Bonds4

About 4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid

4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid (PubChem CID 77115033) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
PubChem CID77115033
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
SMILESCc1ccccc1C=CC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C15H17NO4/c1-10-4-2-3-5-11(10)6-7-14(17)16-13-9-20-8-12(13)15(18)19/h2-7,12-13H,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyJQXZZKSPKRFFSI-UHFFFAOYSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid (CID 77115033) is 4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid is Cc1ccccc1C=CC(=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The InChIKey is JQXZZKSPKRFFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10-4-2-3-5-11(10)6-7-14(17)16-13-9-20-8-12(13)15(18)19/h2-7,12-13H,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 77115033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).