2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid

C13H17NO3 — CID 82717416

IUPAC2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)CCOC2C)c1
InChIInChI=1S/C13H17NO3/c1-9-4-3-5-11(8-9)14-13(12(15)16)6-7-17-10(13)2/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyRHOIWYLIJHPHNX-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.04
Rot. Bonds3

About 2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid

2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid (PubChem CID 82717416) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid
PubChem CID82717416
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)CCOC2C)c1
InChIInChI=1S/C13H17NO3/c1-9-4-3-5-11(8-9)14-13(12(15)16)6-7-17-10(13)2/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyRHOIWYLIJHPHNX-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
CID 82719069
3-methyl-4-(3-methylanilino)piperidine-4-carboxylic acid
CID 114500554
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
CID 82718153
[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol
CID 82717334
methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 54890332
N-(3-methylphenyl)acetamide
CID 10843
4-methyl-1-[(3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 43341722
methyl 4-[(3-methylphenyl)carbamoyl]morpholine-2-carboxylate
CID 78927184
4-methyl-2-[(3-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390373

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid (CID 82717416) is 2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid is Cc1cccc(NC2(C(=O)O)CCOC2C)c1.
What is the InChIKey of 2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid?
The InChIKey is RHOIWYLIJHPHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-4-3-5-11(8-9)14-13(12(15)16)6-7-17-10(13)2/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid?
2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 82717416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).