1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid

C13H18N2O5 — CID 115445266

IUPAC1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(CCN1C(=O)CCC1=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H18N2O5/c16-9(4-7-15-10(17)2-3-11(15)18)14-8-13(12(19)20)5-1-6-13/h1-8H2,(H,14,16)(H,19,20)
InChIKeyBGUHBMCPRPKAFJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.10
Rot. Bonds6

About 1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445266) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445266
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(CCN1C(=O)CCC1=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H18N2O5/c16-9(4-7-15-10(17)2-3-11(15)18)14-8-13(12(19)20)5-1-6-13/h1-8H2,(H,14,16)(H,19,20)
InChIKeyBGUHBMCPRPKAFJ-UHFFFAOYSA-N
XLogP-0.10
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
2-[1-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]cyclobutyl]acetic acid
CID 79845575
1-[[3-(2-oxo-1-pyridinyl)propanoylamino]methyl]cyclopentane-1-carboxylic acid
CID 81367128
1-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445107
1-[(4,4,4-trifluorobutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445234
1-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362099
3-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]propanamide
CID 65124105
1-[(5-aminopentanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445879
1-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432907
3-(2,5-dioxopyrrolidin-1-yl)-N-[[1-(morpholin-4-ylmethyl)cyclopropyl]methyl]propanamide
CID 91957375
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449576

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid (CID 115445266) is 1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid is O=C(CCN1C(=O)CCC1=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is BGUHBMCPRPKAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c16-9(4-7-15-10(17)2-3-11(15)18)14-8-13(12(19)20)5-1-6-13/h1-8H2,(H,14,16)(H,19,20).
What are the key properties of 1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).