1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid

C16H21NO4 — CID 81163982

IUPAC1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
SMILESCc1cccc(C)c1OCCC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C16H21NO4/c1-11-5-3-6-12(2)14(11)21-10-7-13(18)17-16(15(19)20)8-4-9-16/h3,5-6H,4,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVNYJXXPNDCWPHB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.20
Rot. Bonds6

About 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid

1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid (PubChem CID 81163982) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
PubChem CID81163982
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
SMILESCc1cccc(C)c1OCCC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C16H21NO4/c1-11-5-3-6-12(2)14(11)21-10-7-13(18)17-16(15(19)20)8-4-9-16/h3,5-6H,4,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVNYJXXPNDCWPHB-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158517
1-[3-(4-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81157933
1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid
CID 81164463
1-[3-(2-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43350973
1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid
CID 81164001
1-[3-(4-bromophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43169472
1-(3-methoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 22574849
1-(butanoylamino)cyclobutane-1-carboxylic acid
CID 81158952
1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 71942414
2-(2,6-dimethylphenoxy)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 62517015
3-(2,6-dimethylphenoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956768
1-[4-(4-fluorophenoxy)butanoylamino]cyclobutane-1-carboxylic acid
CID 81164148

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid (CID 81163982) is 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid is Cc1cccc(C)c1OCCC(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is VNYJXXPNDCWPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-3-6-12(2)14(11)21-10-7-13(18)17-16(15(19)20)8-4-9-16/h3,5-6H,4,7-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid?
1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81163982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).