4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid

C15H21NO3 — CID 66266113

IUPAC4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCc1cccc(CN(C)C2COCC2C(=O)O)c1C
InChIInChI=1S/C15H21NO3/c1-10-5-4-6-12(11(10)2)7-16(3)14-9-19-8-13(14)15(17)18/h4-6,13-14H,7-9H2,1-3H3,(H,17,18)
InChIKeySMPQTXPNCCMQID-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.83
Rot. Bonds4

About 4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66266113) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66266113
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCc1cccc(CN(C)C2COCC2C(=O)O)c1C
InChIInChI=1S/C15H21NO3/c1-10-5-4-6-12(11(10)2)7-16(3)14-9-19-8-13(14)15(17)18/h4-6,13-14H,7-9H2,1-3H3,(H,17,18)
InChIKeySMPQTXPNCCMQID-UHFFFAOYSA-N
XLogP1.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66246912
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
4-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79595785
4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66235536
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66246027
4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254196
4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66265714
4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237650
4-[(5-carbamoyl-2-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236839
4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 66236759

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66266113) is 4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid is Cc1cccc(CN(C)C2COCC2C(=O)O)c1C.
What is the InChIKey of 4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is SMPQTXPNCCMQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-5-4-6-12(11(10)2)7-16(3)14-9-19-8-13(14)15(17)18/h4-6,13-14H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66266113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).