methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate

C14H21NO6 — CID 102097969

IUPACmethyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1C(OC(C)=O)CC(COC(C)=O)N1C(=O)OC
InChIInChI=1S/C14H21NO6/c1-5-6-12-13(21-10(3)17)7-11(8-20-9(2)16)15(12)14(18)19-4/h5,11-13H,1,6-8H2,2-4H3
InChIKeyUQYDEECDDXSJEC-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.27
Rot. Bonds5

About methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate

methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 102097969) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID102097969
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Namemethyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1C(OC(C)=O)CC(COC(C)=O)N1C(=O)OC
InChIInChI=1S/C14H21NO6/c1-5-6-12-13(21-10(3)17)7-11(8-20-9(2)16)15(12)14(18)19-4/h5,11-13H,1,6-8H2,2-4H3
InChIKeyUQYDEECDDXSJEC-UHFFFAOYSA-N
XLogP1.27
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-4-hydroxy-2-(oct-7-enoxymethyl)pyrrolidine-1-carboxylate
CID 145977658
methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516707
(4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline
CID 137348255
tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate
CID 135013620
methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516708
methyl (2R,3R,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101160372
methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101160374
tert-butyl (2S)-2-(ethylperoxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 89281779
Methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 14815852
methyl (2S,4R)-4-acetyloxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 72206035
methyl (2R,3R)-3-acetyloxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101529512
methyl (2S,3R)-3-acetyloxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101529514

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate (CID 102097969) is methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1C(OC(C)=O)CC(COC(C)=O)N1C(=O)OC.
What is the InChIKey of methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is UQYDEECDDXSJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-5-6-12-13(21-10(3)17)7-11(8-20-9(2)16)15(12)14(18)19-4/h5,11-13H,1,6-8H2,2-4H3.
What are the key properties of methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate?
methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 299.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 102097969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).