tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate

C13H20O5 — CID 58280113

IUPACtert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20O5/c1-9(14)17-11-6-5-10(7-11)16-8-12(15)18-13(2,3)4/h5-6,10-11H,7-8H2,1-4H3/t10-,11+/m0/s1
InChIKeyVIUMLVNSQQRNGY-WDEREUQCSA-N
MW256.30 g/mol
LogP1.60
Rot. Bonds4

About tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate

tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate (PubChem CID 58280113) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate
PubChem CID58280113
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nametert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20O5/c1-9(14)17-11-6-5-10(7-11)16-8-12(15)18-13(2,3)4/h5-6,10-11H,7-8H2,1-4H3/t10-,11+/m0/s1
InChIKeyVIUMLVNSQQRNGY-WDEREUQCSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate (CID 58280113) is tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate is CC(=O)O[C@@H]1C=C[C@H](OCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate?
The InChIKey is VIUMLVNSQQRNGY-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20O5/c1-9(14)17-11-6-5-10(7-11)16-8-12(15)18-13(2,3)4/h5-6,10-11H,7-8H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate?
tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate has a molecular weight of 256.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxyacetate is sourced from PubChem (CID 58280113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).