methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate

C14H16O3 — CID 164684981

IUPACmethyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(C)cc2)CCCC1=O
InChIInChI=1S/C14H16O3/c1-10-5-7-11(8-6-10)14(13(16)17-2)9-3-4-12(14)15/h5-8H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyGOBSTJCLHQLRDZ-AWEZNQCLSA-N
MW232.28 g/mol
LogP2.16
Rot. Bonds2

About methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate

methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 164684981) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate
PubChem CID164684981
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(C)cc2)CCCC1=O
InChIInChI=1S/C14H16O3/c1-10-5-7-11(8-6-10)14(13(16)17-2)9-3-4-12(14)15/h5-8H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyGOBSTJCLHQLRDZ-AWEZNQCLSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate (CID 164684981) is methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate is COC(=O)[C@]1(c2ccc(C)cc2)CCCC1=O.
What is the InChIKey of methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is GOBSTJCLHQLRDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16O3/c1-10-5-7-11(8-6-10)14(13(16)17-2)9-3-4-12(14)15/h5-8H,3-4,9H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate?
methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 164684981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).