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

C11H17NO3 — CID 10330789

IUPACethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)7-8-6-10(13)12-5-3-4-9(8)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyQWABLBFAJOJKQM-IUCAKERBSA-N
MW211.26 g/mol
LogP0.95
Rot. Bonds3

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

ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate (PubChem CID 10330789) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate
PubChem CID10330789
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)7-8-6-10(13)12-5-3-4-9(8)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyQWABLBFAJOJKQM-IUCAKERBSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11041383
methyl (1R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11805401
ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 13088886
(3-Ethoxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)methyl acetate
CID 85682760
(1R*,7aS*)-hexahydro-7-carboxymethyl-3H-pyrrolizidin-3-one
CID 139056387
2-Fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid
CID 130490646
[(1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate
CID 11446922
ethyl 1-(2-ethoxy-2-oxoethyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 73192851
Methyl 5-oxohexahydro-1H-pyrrolizine-1-carboxylate
CID 13969939
ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
CID 70409024
methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
CID 70409213
2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
CID 70454945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate (CID 10330789) is ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate is CCOC(=O)C[C@@H]1CC(=O)N2CCC[C@@H]12.
What is the InChIKey of ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate?
The InChIKey is QWABLBFAJOJKQM-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-15-11(14)7-8-6-10(13)12-5-3-4-9(8)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate?
ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate has a molecular weight of 211.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate is sourced from PubChem (CID 10330789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).