(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate

C15H19NO4 — CID 69107040

IUPAC(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
SMILESCC(=O)OC1CCN(Cc2ccccc2)C1OC(C)=O
InChIInChI=1S/C15H19NO4/c1-11(17)19-14-8-9-16(15(14)20-12(2)18)10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3
InChIKeyQOAATWKWEOYHKE-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.71
Rot. Bonds4

About (2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate

(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate (PubChem CID 69107040) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
PubChem CID69107040
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
SMILESCC(=O)OC1CCN(Cc2ccccc2)C1OC(C)=O
InChIInChI=1S/C15H19NO4/c1-11(17)19-14-8-9-16(15(14)20-12(2)18)10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3
InChIKeyQOAATWKWEOYHKE-UHFFFAOYSA-N
XLogP1.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
CID 715182
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
[(2R,3R,4S)-2,3-dimethyl-1-(2-phenylethyl)piperidin-4-yl] acetate
CID 715185
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate
CID 66769581
(2R,3S)-1-benzyl-2-(hydroxymethyl)pyrrolidin-3-ol
CID 10998222

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate?
The IUPAC name of (2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate (CID 69107040) is (2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate.
What is the SMILES notation for (2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate?
The canonical SMILES for (2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate is CC(=O)OC1CCN(Cc2ccccc2)C1OC(C)=O.
What is the InChIKey of (2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate?
The InChIKey is QOAATWKWEOYHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(17)19-14-8-9-16(15(14)20-12(2)18)10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3.
What are the key properties of (2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate?
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate has a molecular weight of 277.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate is sourced from PubChem (CID 69107040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).