3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid

C18H23NO4 — CID 120532802

IUPAC3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid
SMILESCC(C)c1ccc(/C=C/CC(=O)NC2(C(=O)O)CCOC2)cc1
InChIInChI=1S/C18H23NO4/c1-13(2)15-8-6-14(7-9-15)4-3-5-16(20)19-18(17(21)22)10-11-23-12-18/h3-4,6-9,13H,5,10-12H2,1-2H3,(H,19,20)(H,21,22)/b4-3+
InChIKeyWCWXTXSITKTHAN-ONEGZZNKSA-N
MW317.38 g/mol
LogP2.57
Rot. Bonds6

About 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid

3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid (PubChem CID 120532802) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid
PubChem CID120532802
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid
SMILESCC(C)c1ccc(/C=C/CC(=O)NC2(C(=O)O)CCOC2)cc1
InChIInChI=1S/C18H23NO4/c1-13(2)15-8-6-14(7-9-15)4-3-5-16(20)19-18(17(21)22)10-11-23-12-18/h3-4,6-9,13H,5,10-12H2,1-2H3,(H,19,20)(H,21,22)/b4-3+
InChIKeyWCWXTXSITKTHAN-ONEGZZNKSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid
CID 104502718
3-[[2-(2,6-dimethylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688786
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890387
3-[1-(4-methylphenyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892861
3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688788
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890580
4-(4-propan-2-ylphenyl)but-3-enamide
CID 170797717
3-[[2-(3-aminophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 65350121
3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77058623
3-(2-methylbutanoylamino)oxolane-3-carboxylic acid
CID 64888643
3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 64888789

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid (CID 120532802) is 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid is CC(C)c1ccc(/C=C/CC(=O)NC2(C(=O)O)CCOC2)cc1.
What is the InChIKey of 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is WCWXTXSITKTHAN-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H23NO4/c1-13(2)15-8-6-14(7-9-15)4-3-5-16(20)19-18(17(21)22)10-11-23-12-18/h3-4,6-9,13H,5,10-12H2,1-2H3,(H,19,20)(H,21,22)/b4-3+.
What are the key properties of 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid?
3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 120532802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).