1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid

C9H11NO4S — CID 104570524

IUPAC1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C1CSCC(=O)N1CC1(C(=O)O)CC1
InChIInChI=1S/C9H11NO4S/c11-6-3-15-4-7(12)10(6)5-9(1-2-9)8(13)14/h1-5H2,(H,13,14)
InChIKeyRFPDBLHOWUJAEM-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.05
Rot. Bonds3

About 1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid

1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 104570524) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID104570524
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C1CSCC(=O)N1CC1(C(=O)O)CC1
InChIInChI=1S/C9H11NO4S/c11-6-3-15-4-7(12)10(6)5-9(1-2-9)8(13)14/h1-5H2,(H,13,14)
InChIKeyRFPDBLHOWUJAEM-UHFFFAOYSA-N
XLogP-0.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113427880
1-[(2,5-dioxopyrrol-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450308
4-[(1-hydroxycyclohexyl)methyl]thiomorpholine-3,5-dione
CID 104570923
4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]thiomorpholine-3,5-dione
CID 106103089
1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450800
1-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 70206323
1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 115436017
1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310395
4-(2-aminoethyl)thiomorpholine-3,5-dione
CID 104570964
1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 115446001
1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 115433705
1-(morpholin-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 68756904

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid (CID 104570524) is 1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid is O=C1CSCC(=O)N1CC1(C(=O)O)CC1.
What is the InChIKey of 1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is RFPDBLHOWUJAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c11-6-3-15-4-7(12)10(6)5-9(1-2-9)8(13)14/h1-5H2,(H,13,14).
What are the key properties of 1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid?
1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 104570524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).