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

C16H23NO3 — CID 66254196

IUPAC4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(Cc1ccccc1C)C1COCC1C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-8-17(9-13-7-5-4-6-12(13)2)15-11-20-10-14(15)16(18)19/h4-7,14-15H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyIVJNUAZPKOABQK-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.31
Rot. Bonds6

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

4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid (PubChem CID 66254196) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid
PubChem CID66254196
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(Cc1ccccc1C)C1COCC1C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-8-17(9-13-7-5-4-6-12(13)2)15-11-20-10-14(15)16(18)19/h4-7,14-15H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyIVJNUAZPKOABQK-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66253097
4-[(3-methyl-2-pyridinyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 115982215
4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66246912
4-[furan-3-ylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253874
4-[propyl(pyridin-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66252672
4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254018
4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66235536
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66252296
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
4-[propyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558026
4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253439
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid (CID 66254196) is 4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid is CCCN(Cc1ccccc1C)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid?
The InChIKey is IVJNUAZPKOABQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-8-17(9-13-7-5-4-6-12(13)2)15-11-20-10-14(15)16(18)19/h4-7,14-15H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid?
4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66254196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).