2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid

C16H23NO3 — CID 116522678

IUPAC2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)CC2CCC(C)(C)O2)cc1
InChIInChI=1S/C16H23NO3/c1-12-4-6-13(7-5-12)17(11-15(18)19)10-14-8-9-16(2,3)20-14/h4-7,14H,8-11H2,1-3H3,(H,18,19)
InChIKeySJXISPQVXQFEFR-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.84
Rot. Bonds5

About 2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid

2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid (PubChem CID 116522678) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid
PubChem CID116522678
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)CC2CCC(C)(C)O2)cc1
InChIInChI=1S/C16H23NO3/c1-12-4-6-13(7-5-12)17(11-15(18)19)10-14-8-9-16(2,3)20-14/h4-7,14H,8-11H2,1-3H3,(H,18,19)
InChIKeySJXISPQVXQFEFR-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid (CID 116522678) is 2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)CC2CCC(C)(C)O2)cc1.
What is the InChIKey of 2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid?
The InChIKey is SJXISPQVXQFEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-4-6-13(7-5-12)17(11-15(18)19)10-14-8-9-16(2,3)20-14/h4-7,14H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid?
2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid is sourced from PubChem (CID 116522678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).