1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid

C16H21NO4 — CID 81164001

IUPAC1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(OCCCC(=O)NC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C16H21NO4/c1-12-5-7-13(8-6-12)21-11-2-4-14(18)17-16(15(19)20)9-3-10-16/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20)
InChIKeySPTUXDLCEHEVML-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.28
Rot. Bonds7

About 1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid

1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid (PubChem CID 81164001) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid
PubChem CID81164001
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(OCCCC(=O)NC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C16H21NO4/c1-12-5-7-13(8-6-12)21-11-2-4-14(18)17-16(15(19)20)9-3-10-16/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20)
InChIKeySPTUXDLCEHEVML-UHFFFAOYSA-N
XLogP2.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81157933
1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid
CID 81164463
1-[4-(4-fluorophenoxy)butanoylamino]cyclobutane-1-carboxylic acid
CID 81164148
1-[3-(4-bromophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43169472
1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid
CID 119113838
1-[[2-(4-methoxyphenoxy)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158031
1-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 43132383
1-[3-(2-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158517
1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81163982
1-(pentanoylamino)cyclobutane-1-carboxylic acid
CID 81164926
1-[[2-(4-methylphenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 43341572
1-[[2-(4-methoxyphenoxy)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538622

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid (CID 81164001) is 1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid is Cc1ccc(OCCCC(=O)NC2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is SPTUXDLCEHEVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-5-7-13(8-6-12)21-11-2-4-14(18)17-16(15(19)20)9-3-10-16/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid?
1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81164001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).