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

C17H27NO6 — CID 102097968

IUPACtert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CC(OC(C)=O)C(COC(C)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO6/c1-7-8-13-9-15(23-12(3)20)14(10-22-11(2)19)18(13)16(21)24-17(4,5)6/h7,13-15H,1,8-10H2,2-6H3
InChIKeyHZUQODVYCOSJKQ-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.44
Rot. Bonds5

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

tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 102097968) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID102097968
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Nametert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CC(OC(C)=O)C(COC(C)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO6/c1-7-8-13-9-15(23-12(3)20)14(10-22-11(2)19)18(13)16(21)24-17(4,5)6/h7,13-15H,1,8-10H2,2-6H3
InChIKeyHZUQODVYCOSJKQ-UHFFFAOYSA-N
XLogP2.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.44
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)-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145964582
tert-butyl (2S)-2-(undec-10-enoxymethyl)pyrrolidine-1-carboxylate
CID 145965194
tert-butyl (2S,4R)-4-hydroxy-2-(undec-10-enoxymethyl)pyrrolidine-1-carboxylate
CID 145966429
tert-butyl (2S)-2-[[(E)-octadec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145969146
tert-butyl (2S)-2-(oct-7-enoxymethyl)pyrrolidine-1-carboxylate
CID 145976819
tert-butyl (2S,4R)-4-hydroxy-2-(oct-7-enoxymethyl)pyrrolidine-1-carboxylate
CID 145977658
tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate
CID 135013620
1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 58021896
tert-butyl (2S)-2-(ethylperoxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 89281779
tert-butyl (2R,3R,4R,5R)-3,4-dibutoxy-2-(butoxymethyl)-5-ethenylpyrrolidine-1-carboxylate
CID 90059582
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128
tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate
CID 142151784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate (CID 102097968) is tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1CC(OC(C)=O)C(COC(C)=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is HZUQODVYCOSJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6/c1-7-8-13-9-15(23-12(3)20)14(10-22-11(2)19)18(13)16(21)24-17(4,5)6/h7,13-15H,1,8-10H2,2-6H3.
What are the key properties of tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 102097968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).