methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate

C13H20O4 — CID 15315652

IUPACmethyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate
SMILESCCC1[18O]C1C[C@H]1C(=O)CC[C@@H]1CC(=O)OC
InChIInChI=1S/C13H20O4/c1-3-11-12(17-11)7-9-8(4-5-10(9)14)6-13(15)16-2/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11?,12?/m1/s1/i17+2
InChIKeyWEMXISDTNHMVIQ-QAMRNEIPSA-N
MW242.30 g/mol
LogP1.71
Rot. Bonds5

About methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate

methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate (PubChem CID 15315652) has the molecular formula C13H20O4 and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate
PubChem CID15315652
Molecular FormulaC13H20O4
Molecular Weight242.30 g/mol
Exact Mass242.14
IUPAC Namemethyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate
SMILESCCC1[18O]C1C[C@H]1C(=O)CC[C@@H]1CC(=O)OC
InChIInChI=1S/C13H20O4/c1-3-11-12(17-11)7-9-8(4-5-10(9)14)6-13(15)16-2/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11?,12?/m1/s1/i17+2
InChIKeyWEMXISDTNHMVIQ-QAMRNEIPSA-N
XLogP1.71
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate (CID 15315652) is methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate is CCC1[18O]C1C[C@H]1C(=O)CC[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate?
The InChIKey is WEMXISDTNHMVIQ-QAMRNEIPSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-11-12(17-11)7-9-8(4-5-10(9)14)6-13(15)16-2/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11?,12?/m1/s1/i17+2.
What are the key properties of methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate?
methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate has a molecular weight of 242.30 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate is sourced from PubChem (CID 15315652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).