3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid

C16H21NO4 — CID 66255665

IUPAC3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid
SMILESCc1ccc(CCC(=O)NC2COCC2(C)C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-11-3-5-12(6-4-11)7-8-14(18)17-13-9-21-10-16(13,2)15(19)20/h3-6,13H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJBFFUEGOAMOKBR-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.53
Rot. Bonds5

About 3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid

3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid (PubChem CID 66255665) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid
PubChem CID66255665
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid
SMILESCc1ccc(CCC(=O)NC2COCC2(C)C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-11-3-5-12(6-4-11)7-8-14(18)17-13-9-21-10-16(13,2)15(19)20/h3-6,13H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJBFFUEGOAMOKBR-UHFFFAOYSA-N
XLogP1.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(butanoylamino)-3-methyloxolane-3-carboxylic acid
CID 66255086
4-[(2-cyclopentylacetyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256630
4-[(3,5-dimethylphenyl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66251119
1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid
CID 83209928
3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid
CID 66249495
4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427
4-(cyclopropanecarbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66255483
3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66250926
2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81472353
3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66256255
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid (CID 66255665) is 3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid is Cc1ccc(CCC(=O)NC2COCC2(C)C(=O)O)cc1.
What is the InChIKey of 3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid?
The InChIKey is JBFFUEGOAMOKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-3-5-12(6-4-11)7-8-14(18)17-13-9-21-10-16(13,2)15(19)20/h3-6,13H,7-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid?
3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66255665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).