3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid

C15H21NO3 — CID 62272520

IUPAC3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid
SMILESCCN(CC1(C(=O)O)CCOC1)c1ccc(C)cc1
InChIInChI=1S/C15H21NO3/c1-3-16(13-6-4-12(2)5-7-13)10-15(14(17)18)8-9-19-11-15/h4-7H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyKKVYZLSSCOIVSZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.31
Rot. Bonds5

About 3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid

3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid (PubChem CID 62272520) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid
PubChem CID62272520
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid
SMILESCCN(CC1(C(=O)O)CCOC1)c1ccc(C)cc1
InChIInChI=1S/C15H21NO3/c1-3-16(13-6-4-12(2)5-7-13)10-15(14(17)18)8-9-19-11-15/h4-7H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyKKVYZLSSCOIVSZ-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylphenyl)-2-oxo-3-pyrrolidinecarboxylic acid
CID 3362315
1-(4-Tert-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 618901
3-[(2-Carboxyethyl)(4-methylphenyl)amino]propanoic acid
CID 7364861
methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate
CID 134431029
Ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 143868259
Ethyl 1-(4-methylphenyl)-4-oxo-3-pyrrolidinecarboxylate
CID 4048932
diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate
CID 134947729
(3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one
CID 155933344
(3R)-3-[(N,2-dimethylanilino)methyl]oxolan-2-one
CID 155933345
(3S)-3-[(1S)-1-(N-ethylanilino)ethyl]oxolan-2-one
CID 155933387
3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid
CID 55055746
4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid
CID 55067008

Frequently Asked Questions

What is the IUPAC name of 3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid (CID 62272520) is 3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid is CCN(CC1(C(=O)O)CCOC1)c1ccc(C)cc1.
What is the InChIKey of 3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid?
The InChIKey is KKVYZLSSCOIVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-16(13-6-4-12(2)5-7-13)10-15(14(17)18)8-9-19-11-15/h4-7H,3,8-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid?
3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 62272520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).