3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid

C15H20O4S — CID 147993381

IUPAC3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid
SMILESCC1C2C=CC(S2)C1C1(OC(=O)CC(=O)O)CCCC1
InChIInChI=1S/C15H20O4S/c1-9-10-4-5-11(20-10)14(9)15(6-2-3-7-15)19-13(18)8-12(16)17/h4-5,9-11,14H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyIVNFLNYBMBRKHD-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.62
Rot. Bonds4

About 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid

3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid (PubChem CID 147993381) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid
PubChem CID147993381
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid
SMILESCC1C2C=CC(S2)C1C1(OC(=O)CC(=O)O)CCCC1
InChIInChI=1S/C15H20O4S/c1-9-10-4-5-11(20-10)14(9)15(6-2-3-7-15)19-13(18)8-12(16)17/h4-5,9-11,14H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyIVNFLNYBMBRKHD-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid with MolForge

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Related Compounds

3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid
CID 176896401
butane;3-cyclohexyloxy-3-oxopropanoic acid
CID 70481739
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
CID 175553635
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
3-[1-(3-ethoxy-3-oxopropyl)cyclobutyl]propanoic acid
CID 69312461
3-oxo-3-(2,2,6,6-tetramethylpiperidin-1-id-4-yl)oxypropanoic acid;yttrium
CID 58729950
3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
CID 175368500
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid (CID 147993381) is 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid is CC1C2C=CC(S2)C1C1(OC(=O)CC(=O)O)CCCC1.
What is the InChIKey of 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid?
The InChIKey is IVNFLNYBMBRKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-9-10-4-5-11(20-10)14(9)15(6-2-3-7-15)19-13(18)8-12(16)17/h4-5,9-11,14H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid?
3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 147993381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).