[(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate

C9H15NO4 — CID 101262901

IUPAC[(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CNC[C@@H]1OC(C)=O
InChIInChI=1S/C9H15NO4/c1-6(11)13-5-8-3-10-4-9(8)14-7(2)12/h8-10H,3-5H2,1-2H3/t8-,9+/m1/s1
InChIKeyLEAUBRXGSVDMMJ-BDAKNGLRSA-N
MW201.22 g/mol
LogP-0.30
Rot. Bonds3

About [(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate

[(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate (PubChem CID 101262901) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is [(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate
PubChem CID101262901
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name[(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CNC[C@@H]1OC(C)=O
InChIInChI=1S/C9H15NO4/c1-6(11)13-5-8-3-10-4-9(8)14-7(2)12/h8-10H,3-5H2,1-2H3/t8-,9+/m1/s1
InChIKeyLEAUBRXGSVDMMJ-BDAKNGLRSA-N
XLogP-0.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate?
The IUPAC name of [(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate (CID 101262901) is [(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate.
What is the SMILES notation for [(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate?
The canonical SMILES for [(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate is CC(=O)OC[C@H]1CNC[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate?
The InChIKey is LEAUBRXGSVDMMJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(11)13-5-8-3-10-4-9(8)14-7(2)12/h8-10H,3-5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of [(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate?
[(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate has a molecular weight of 201.22 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-acetyloxypyrrolidin-3-yl]methyl acetate is sourced from PubChem (CID 101262901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).