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

C10H13NO3 — CID 134917983

IUPAC[(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2CC=C(C)C12
InChIInChI=1S/C10H13NO3/c1-6-3-4-11-9(13)5-8(10(6)11)14-7(2)12/h3,8,10H,4-5H2,1-2H3/t8-,10?/m0/s1
InChIKeyFUAMDKMMISXWIS-PEHGTWAWSA-N
MW195.22 g/mol
LogP0.48
Rot. Bonds1

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

[(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate (PubChem CID 134917983) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is [(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
PubChem CID134917983
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name[(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2CC=C(C)C12
InChIInChI=1S/C10H13NO3/c1-6-3-4-11-9(13)5-8(10(6)11)14-7(2)12/h3,8,10H,4-5H2,1-2H3/t8-,10?/m0/s1
InChIKeyFUAMDKMMISXWIS-PEHGTWAWSA-N
XLogP0.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
CID 11444308
[(2S,3R)-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
CID 134925756
[(1S,5R)-7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-8-yl] acetate
CID 21587473
[(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate
CID 10954465
[(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
CID 11459436
[(1S,8R)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
CID 11786232
(7-Formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate
CID 14395209
[(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
CID 14395210
[(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate
CID 25241985
[(7S,8S)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
CID 44240120
[(2R,3S)-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
CID 101115559
[(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate
CID 101115561

Frequently Asked Questions

What is the IUPAC name of [(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
The IUPAC name of [(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate (CID 134917983) is [(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate.
What is the SMILES notation for [(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
The canonical SMILES for [(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate is CC(=O)O[C@H]1CC(=O)N2CC=C(C)C12.
What is the InChIKey of [(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
The InChIKey is FUAMDKMMISXWIS-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6-3-4-11-9(13)5-8(10(6)11)14-7(2)12/h3,8,10H,4-5H2,1-2H3/t8-,10?/m0/s1.
What are the key properties of [(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
[(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate has a molecular weight of 195.22 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate is sourced from PubChem (CID 134917983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).