oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide

C17H21NO4 — CID 174925415

IUPACoxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)(CC)c1ccccc1.O=C1COC(=O)C1
InChIInChI=1S/C13H17NO.C4H4O3/c1-4-12(15)14-13(3,5-2)11-9-7-6-8-10-11;5-3-1-4(6)7-2-3/h4,6-10H,1,5H2,2-3H3,(H,14,15);1-2H2
InChIKeyDJCDMFDUSQKZJT-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.12
Rot. Bonds4

About oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide

oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide (PubChem CID 174925415) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Nameoxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide
PubChem CID174925415
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameoxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)(CC)c1ccccc1.O=C1COC(=O)C1
InChIInChI=1S/C13H17NO.C4H4O3/c1-4-12(15)14-13(3,5-2)11-9-7-6-8-10-11;5-3-1-4(6)7-2-3/h4,6-10H,1,5H2,2-3H3,(H,14,15);1-2H2
InChIKeyDJCDMFDUSQKZJT-UHFFFAOYSA-N
XLogP2.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-phenylbutan-2-yl]acetamide
CID 101079586
N-[dihydroxy(phenyl)methyl]prop-2-enamide
CID 155683465
1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86899617
N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide
CID 67514533
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea
CID 95760870
1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-3-(2-phenylbutan-2-yl)urea
CID 167971370
2-methoxy-N-(2-phenylbutan-2-yl)benzamide
CID 86899366
2-amino-2-ethyl-N-(1-hydroxy-2-phenylpropan-2-yl)butanamide
CID 105058275
(E)-N-(1-hydroxy-2-phenylpropan-2-yl)but-2-enamide
CID 105057886
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
N-(1-hydroxy-2-phenylpropan-2-yl)propanamide
CID 105058812
benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride
CID 175313922

Frequently Asked Questions

What is the IUPAC name of oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide?
The IUPAC name of oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide (CID 174925415) is oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide?
The canonical SMILES for oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide is C=CC(=O)NC(C)(CC)c1ccccc1.O=C1COC(=O)C1.
What is the InChIKey of oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide?
The InChIKey is DJCDMFDUSQKZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C4H4O3/c1-4-12(15)14-13(3,5-2)11-9-7-6-8-10-11;5-3-1-4(6)7-2-3/h4,6-10H,1,5H2,2-3H3,(H,14,15);1-2H2.
What are the key properties of oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide?
oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide has a molecular weight of 303.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane-2,4-dione;N-(2-phenylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 174925415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).