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

C16H23NO3 — CID 66246912

IUPAC4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1cccc(C)c1C)C1COCC1C(=O)O
InChIInChI=1S/C16H23NO3/c1-4-17(15-10-20-9-14(15)16(18)19)8-13-7-5-6-11(2)12(13)3/h5-7,14-15H,4,8-10H2,1-3H3,(H,18,19)
InChIKeyANBQJVOWWCTCMS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.22
Rot. Bonds5

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

4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid (PubChem CID 66246912) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
PubChem CID66246912
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1cccc(C)c1C)C1COCC1C(=O)O
InChIInChI=1S/C16H23NO3/c1-4-17(15-10-20-9-14(15)16(18)19)8-13-7-5-6-11(2)12(13)3/h5-7,14-15H,4,8-10H2,1-3H3,(H,18,19)
InChIKeyANBQJVOWWCTCMS-UHFFFAOYSA-N
XLogP2.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254196
4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66246027
4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66253097
4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245299
4-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245722
4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid
CID 66245915
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 106889571
4-[ethyl-[(2-methylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66246701
4-[(3-methyl-2-pyridinyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 115982215
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid (CID 66246912) is 4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid is CCN(Cc1cccc(C)c1C)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is ANBQJVOWWCTCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-17(15-10-20-9-14(15)16(18)19)8-13-7-5-6-11(2)12(13)3/h5-7,14-15H,4,8-10H2,1-3H3,(H,18,19).
What are the key properties of 4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid?
4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.22, 5 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-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66246912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).