2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid

C15H20N2O4 — CID 80549065

IUPAC2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)NC2CCOC2)cc1
InChIInChI=1S/C15H20N2O4/c1-15(2,13(18)19)10-3-5-11(6-4-10)16-14(20)17-12-7-8-21-9-12/h3-6,12H,7-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAUTYTWCTEKUXQM-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.96
Rot. Bonds4

About 2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid

2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid (PubChem CID 80549065) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid
PubChem CID80549065
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)NC2CCOC2)cc1
InChIInChI=1S/C15H20N2O4/c1-15(2,13(18)19)10-3-5-11(6-4-10)16-14(20)17-12-7-8-21-9-12/h3-6,12H,7-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAUTYTWCTEKUXQM-UHFFFAOYSA-N
XLogP1.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxyphenyl)-3-(oxolan-3-yl)urea
CID 115758908
3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid
CID 104501854
1-(4-tert-butylphenyl)-3-cyclopropylurea
CID 47127423
2-(4-chlorophenyl)-2-methyl-N-(oxolan-3-yl)propanamide
CID 11521853
2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 107793067
2-bromo-5-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 115295933
N-ethyl-4-[[(3R)-oxolan-3-yl]carbamoylamino]-N-phenylbenzamide
CID 97272330
N-(4-tert-butylphenyl)oxolane-3-carboxamide
CID 47443367
1-(6-ethoxy-3-pyridinyl)-3-(oxolan-3-yl)urea
CID 115759514
1-tert-butyl-3-(oxolan-3-yl)urea
CID 115755738
2-[4-[(2-cyclopropylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554847
2-methyl-2-[4-(2-methylpropylcarbamoylamino)phenyl]propanoic acid
CID 80555855

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid (CID 80549065) is 2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)NC2CCOC2)cc1.
What is the InChIKey of 2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is AUTYTWCTEKUXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,13(18)19)10-3-5-11(6-4-10)16-14(20)17-12-7-8-21-9-12/h3-6,12H,7-9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid?
2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 80549065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).