ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate

C11H17NO3 — CID 86742268

IUPACethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)7-12-9-5-3-4-8(9)6-10(12)13/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyNEBJNWKMRYLMLG-IUCAKERBSA-N
MW211.26 g/mol
LogP0.95
Rot. Bonds3

About ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate

ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate (PubChem CID 86742268) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate
PubChem CID86742268
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)7-12-9-5-3-4-8(9)6-10(12)13/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyNEBJNWKMRYLMLG-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

Analyze ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate with MolForge

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Related Compounds

L-Proline, N-(3-cyclopentylpropionyl)-, ethyl ester
CID 55006307
ethyl 2-fluoro-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetate
CID 113594441
ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate
CID 114512794
Ethyl 2-(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)acetate
CID 14182972
ethyl 2-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate
CID 14182973
Ethyl 2-(3-oxo-2-azaspiro[4.4]nonan-2-yl)acetate
CID 23336697
ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate
CID 54016708
3-Butyl-1-(2-oxooxolan-3-yl)pyrrolidin-2-one
CID 54074287
ethyl 2-[(3aR,6aS)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetate
CID 54112433
Methyl 2-(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)acetate
CID 57283372
Methyl 2-oxo-2-(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)acetate
CID 57306472
2-Oxo-4-propyl-1-pyrrolidineacetic acid ethyl ester
CID 57743076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate (CID 86742268) is ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate is CCOC(=O)CN1C(=O)C[C@@H]2CCC[C@@H]21.
What is the InChIKey of ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate?
The InChIKey is NEBJNWKMRYLMLG-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-15-11(14)7-12-9-5-3-4-8(9)6-10(12)13/h8-9H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate?
ethyl 2-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-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-[(3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate is sourced from PubChem (CID 86742268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).