1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid

C15H19NO4 — CID 81164463

IUPAC1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid
SMILESO=C(CCCOc1ccccc1)NC1(C(=O)O)CCC1
InChIInChI=1S/C15H19NO4/c17-13(16-15(14(18)19)9-5-10-15)8-4-11-20-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,17)(H,18,19)
InChIKeyXXMCMDVNBPFGHQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.97
Rot. Bonds7

About 1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid

1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid (PubChem CID 81164463) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid
PubChem CID81164463
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid
SMILESO=C(CCCOc1ccccc1)NC1(C(=O)O)CCC1
InChIInChI=1S/C15H19NO4/c17-13(16-15(14(18)19)9-5-10-15)8-4-11-20-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,17)(H,18,19)
InChIKeyXXMCMDVNBPFGHQ-UHFFFAOYSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.97
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-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid
CID 81164001
1-[4-(4-fluorophenoxy)butanoylamino]cyclobutane-1-carboxylic acid
CID 81164148
1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid
CID 119113838
1-[3-(4-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81157933
1-[3-(4-bromophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43169472
1-[3-(2-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158517
N-(1-carbamothioylcyclopentyl)-3-phenoxypropanamide
CID 61120116
N-(1-cyanocyclopentyl)-4-phenoxybutanamide
CID 86978972
1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 43351141
1-[3-(2-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43350973
1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538943
1-[3-(2,6-dimethylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81163982

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid (CID 81164463) is 1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid is O=C(CCCOc1ccccc1)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid?
The InChIKey is XXMCMDVNBPFGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-13(16-15(14(18)19)9-5-10-15)8-4-11-20-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,17)(H,18,19).
What are the key properties of 1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid?
1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81164463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).