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

C10H13NO3 — CID 11298508

IUPAC[(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C10H13NO3/c1-7(12)14-6-8-4-5-11-9(8)2-3-10(11)13/h4,9H,2-3,5-6H2,1H3/t9-/m0/s1
InChIKeyXYLYSFLCDOIIDH-VIFPVBQESA-N
MW195.22 g/mol
LogP0.48
Rot. Bonds2

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

[(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate (PubChem CID 11298508) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is [(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate.

Molecular Properties

Compound Name[(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
PubChem CID11298508
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name[(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C10H13NO3/c1-7(12)14-6-8-4-5-11-9(8)2-3-10(11)13/h4,9H,2-3,5-6H2,1H3/t9-/m0/s1
InChIKeyXYLYSFLCDOIIDH-VIFPVBQESA-N
XLogP0.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

ethyl 2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carboxylate
CID 13694752
methyl 3-oxo-2,5,6,8a-tetrahydro-1H-indolizine-8-carboxylate
CID 15632608
ethyl (8S)-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
CID 130395838
2-[(8S)-5-oxo-3,6,7,8-tetrahydro-1H-pyrrolizin-2-ylidene]ethyl acetate
CID 176240236
ethyl 2-[(8S)-3-oxo-5,6,7,8-tetrahydropyrrolizin-1-yl]acetate
CID 10081816
Methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate
CID 11126876
[(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
CID 11459436
[(7S,8S)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
CID 44240120
4-(2-Oxopyrrolidin-1-yl)butan-2-yl cyclopentene-1-carboxylate
CID 75381027
[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl] cyclopentene-1-carboxylate
CID 97226820
[(2R)-4-(2-oxopyrrolidin-1-yl)butan-2-yl] cyclopentene-1-carboxylate
CID 97226821
2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate
CID 102300167

Frequently Asked Questions

What is the IUPAC name of [(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate?
The IUPAC name of [(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate (CID 11298508) is [(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate.
What is the SMILES notation for [(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate?
The canonical SMILES for [(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate is CC(=O)OCC1=CCN2C(=O)CC[C@@H]12.
What is the InChIKey of [(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate?
The InChIKey is XYLYSFLCDOIIDH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO3/c1-7(12)14-6-8-4-5-11-9(8)2-3-10(11)13/h4,9H,2-3,5-6H2,1H3/t9-/m0/s1.
What are the key properties of [(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate?
[(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate has a molecular weight of 195.22 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate is sourced from PubChem (CID 11298508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).