methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate

C13H20O4 — CID 160681857

IUPACmethyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H](CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20O4/c1-13(2,3)17-11(14)8-9-5-6-10(7-9)12(15)16-4/h5-6,9-10H,7-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyZSBYIOODZRKHNS-ZJUUUORDSA-N
MW240.30 g/mol
LogP2.08
Rot. Bonds3

About methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate

methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate (PubChem CID 160681857) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate
PubChem CID160681857
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H](CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20O4/c1-13(2,3)17-11(14)8-9-5-6-10(7-9)12(15)16-4/h5-6,9-10H,7-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyZSBYIOODZRKHNS-ZJUUUORDSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate with MolForge

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Related Compounds

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 70805737
methyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 86313516
tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate
CID 150057863
methyl (4R)-4-methylcyclopent-2-ene-1-carboxylate
CID 134358359
methyl (1S)-4-aminocyclopent-2-ene-1-carboxylate
CID 89349898
methyl 4,5-dimethylcyclohex-2-ene-1-carboxylate
CID 58517086
methyl 4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
CID 18538082
methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate
CID 89206851
methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 57118426
methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 139796943
tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate
CID 153277957
tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate
CID 100933893

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate (CID 160681857) is methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate is COC(=O)[C@H]1C=C[C@@H](CC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate?
The InChIKey is ZSBYIOODZRKHNS-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(2,3)17-11(14)8-9-5-6-10(7-9)12(15)16-4/h5-6,9-10H,7-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate?
methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 160681857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).