2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid

C13H19NO4 — CID 81164891

IUPAC2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CN2C(=O)CCCCC2=O)CCC1
InChIInChI=1S/C13H19NO4/c15-10-4-1-2-5-11(16)14(10)9-13(6-3-7-13)8-12(17)18/h1-9H2,(H,17,18)
InChIKeyGBLHQVGKVIIHIH-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.56
Rot. Bonds4

About 2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid

2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid (PubChem CID 81164891) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid
PubChem CID81164891
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CN2C(=O)CCCCC2=O)CCC1
InChIInChI=1S/C13H19NO4/c15-10-4-1-2-5-11(16)14(10)9-13(6-3-7-13)8-12(17)18/h1-9H2,(H,17,18)
InChIKeyGBLHQVGKVIIHIH-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid
CID 81164875
2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid
CID 81165127
1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione
CID 65481929
2-[1-(2-azaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]acetic acid
CID 81166807
2-[1-[[[2-(2-oxoazepan-1-yl)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81165176
2-[1-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]cyclobutyl]acetic acid
CID 79845575
2-[1-(morpholin-4-ylmethyl)cyclobutyl]acetic acid
CID 81167706
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007
2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]acetic acid
CID 65498245
2-[1-[(3-hydroxy-4,5-dimethyl-2H-imidazol-1-yl)methyl]cyclohexyl]acetic acid
CID 139592818
2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid
CID 75366527
2-[1-(methoxymethyl)cyclohexyl]acetic acid
CID 115017080

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid (CID 81164891) is 2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid is O=C(O)CC1(CN2C(=O)CCCCC2=O)CCC1.
What is the InChIKey of 2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid?
The InChIKey is GBLHQVGKVIIHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c15-10-4-1-2-5-11(16)14(10)9-13(6-3-7-13)8-12(17)18/h1-9H2,(H,17,18).
What are the key properties of 2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid?
2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,7-dioxoazepan-1-yl)methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81164891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).