(1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate

C14H21NO5 — CID 102097967

IUPAC(1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate
SMILESC=CCC1CC(OC(C)=O)C(COC(C)=O)N1C(C)=O
InChIInChI=1S/C14H21NO5/c1-5-6-12-7-14(20-11(4)18)13(8-19-10(3)17)15(12)9(2)16/h5,12-14H,1,6-8H2,2-4H3
InChIKeyGKFLWGTUDDIDMS-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.05
Rot. Bonds5

About (1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate

(1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate (PubChem CID 102097967) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is (1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate.

Molecular Properties

Compound Name(1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate
PubChem CID102097967
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate
SMILESC=CCC1CC(OC(C)=O)C(COC(C)=O)N1C(C)=O
InChIInChI=1S/C14H21NO5/c1-5-6-12-7-14(20-11(4)18)13(8-19-10(3)17)15(12)9(2)16/h5,12-14H,1,6-8H2,2-4H3
InChIKeyGKFLWGTUDDIDMS-UHFFFAOYSA-N
XLogP1.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.05
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 (1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate?
The IUPAC name of (1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate (CID 102097967) is (1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate.
What is the SMILES notation for (1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate?
The canonical SMILES for (1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate is C=CCC1CC(OC(C)=O)C(COC(C)=O)N1C(C)=O.
What is the InChIKey of (1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate?
The InChIKey is GKFLWGTUDDIDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-5-6-12-7-14(20-11(4)18)13(8-19-10(3)17)15(12)9(2)16/h5,12-14H,1,6-8H2,2-4H3.
What are the key properties of (1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate?
(1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate has a molecular weight of 283.32 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate is sourced from PubChem (CID 102097967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).