4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid

C16H21NO4 — CID 66235536

IUPAC4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
SMILESCc1ccccc1CCC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C16H21NO4/c1-11-5-3-4-6-12(11)7-8-15(18)17(2)14-10-21-9-13(14)16(19)20/h3-6,13-14H,7-10H2,1-2H3,(H,19,20)
InChIKeyDJAAORKNNUEDNV-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.49
Rot. Bonds5

About 4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid

4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid (PubChem CID 66235536) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
PubChem CID66235536
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
SMILESCc1ccccc1CCC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C16H21NO4/c1-11-5-3-4-6-12(11)7-8-15(18)17(2)14-10-21-9-13(14)16(19)20/h3-6,13-14H,7-10H2,1-2H3,(H,19,20)
InChIKeyDJAAORKNNUEDNV-UHFFFAOYSA-N
XLogP1.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(furan-2-yl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66238169
4-[methyl(3-phenoxypropanoyl)amino]oxolane-3-carboxylic acid
CID 66238376
4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 66236759
4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 115341532
4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66236542
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254196
4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66236749
4-[[2-(4-methoxyphenyl)acetyl]-methylamino]oxolane-3-carboxylic acid
CID 66238179
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
4-[3-acetamidopropanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66235946

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid (CID 66235536) is 4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid is Cc1ccccc1CCC(=O)N(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is DJAAORKNNUEDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-3-4-6-12(11)7-8-15(18)17(2)14-10-21-9-13(14)16(19)20/h3-6,13-14H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid?
4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).