tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate

C14H22O4 — CID 134167886

IUPACtert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate
SMILESC=CCC1COC[C@@H](CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H22O4/c1-5-6-10-8-17-9-11(13(10)16)7-12(15)18-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10?,11-/m1/s1
InChIKeyJHMIRCRUTFAJEL-RRKGBCIJSA-N
MW254.33 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate

tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate (PubChem CID 134167886) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate
PubChem CID134167886
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nametert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate
SMILESC=CCC1COC[C@@H](CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H22O4/c1-5-6-10-8-17-9-11(13(10)16)7-12(15)18-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10?,11-/m1/s1
InChIKeyJHMIRCRUTFAJEL-RRKGBCIJSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate
CID 122443653
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
tert-butyl 2-(2,3-dioxocyclopentyl)acetate
CID 91496821
tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate
CID 23253643
tert-butyl 6-oxo-7-prop-2-enyl-2-azaspiro[3.4]octane-2-carboxylate
CID 146276977
tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate
CID 163625329
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146
tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate
CID 158336207
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
tert-butyl 2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]acetate
CID 163782535
tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
CID 71579035
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate (CID 134167886) is tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate is C=CCC1COC[C@@H](CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate?
The InChIKey is JHMIRCRUTFAJEL-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-6-10-8-17-9-11(13(10)16)7-12(15)18-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10?,11-/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate?
tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate has a molecular weight of 254.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate is sourced from PubChem (CID 134167886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).