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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Related Compounds

Coprisamide D
CID 164626344
(2S)-2-[(3S,6S,9S,12R,15R)-6-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,4E)-6-methylhepta-1,4-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
CID 164627861
(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
CID 164628386
(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
CID 164628731
Coprisamide C
CID 169492453
(E)-N-[(3S)-2-oxooxolan-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 172454845
4-[3-(4-Fluorophenyl)propanoylamino]oxolane-3-carboxylic acid
CID 66222442
4-[3-(3,4-Difluorophenyl)propanoylamino]oxolane-3-carboxylic acid
CID 66222704
4-[[2-(Trifluoromethyl)benzoyl]amino]oxolane-3-carboxylic acid
CID 66223311
4-[(5-Fluoro-2-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66223979
4-[3-(4-Fluorophenyl)propanoylamino]-3-methyloxolane-3-carboxylic acid
CID 66255653
4-[(5-Fluoro-2-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256254

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).