[(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate

C11H17NO3 — CID 10822385

IUPAC[(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](C)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C11H17NO3/c1-7-9(6-15-8(2)13)10-4-3-5-12(10)11(7)14/h7,9-10H,3-6H2,1-2H3/t7-,9-,10+/m1/s1
InChIKeyHGRWHLSJXJFOCF-QNSHHTMESA-N
MW211.26 g/mol
LogP0.81
Rot. Bonds2

About [(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate

[(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate (PubChem CID 10822385) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is [(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate
PubChem CID10822385
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name[(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](C)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C11H17NO3/c1-7-9(6-15-8(2)13)10-4-3-5-12(10)11(7)14/h7,9-10H,3-6H2,1-2H3/t7-,9-,10+/m1/s1
InChIKeyHGRWHLSJXJFOCF-QNSHHTMESA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate (CID 10822385) is [(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](C)C(=O)N2CCC[C@@H]12.
What is the InChIKey of [(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate?
The InChIKey is HGRWHLSJXJFOCF-QNSHHTMESA-N. The full InChI is InChI=1S/C11H17NO3/c1-7-9(6-15-8(2)13)10-4-3-5-12(10)11(7)14/h7,9-10H,3-6H2,1-2H3/t7-,9-,10+/m1/s1.
What are the key properties of [(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate?
[(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate has a molecular weight of 211.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8S)-2-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate is sourced from PubChem (CID 10822385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).