ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate

C14H21NO3 — CID 102505211

IUPACethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate
SMILESCCOC(=O)[C@]12CCCN1C[C@H]1C(=O)C[C@@H](C)[C@H]12
InChIInChI=1S/C14H21NO3/c1-3-18-13(17)14-5-4-6-15(14)8-10-11(16)7-9(2)12(10)14/h9-10,12H,3-8H2,1-2H3/t9-,10+,12-,14-/m1/s1
InChIKeyPDIDWILYDSBNHC-IQOUGMIPSA-N
MW251.33 g/mol
LogP1.24
Rot. Bonds2

About ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate

ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate (PubChem CID 102505211) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate.

Molecular Properties

Compound Nameethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate
PubChem CID102505211
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate
SMILESCCOC(=O)[C@]12CCCN1C[C@H]1C(=O)C[C@@H](C)[C@H]12
InChIInChI=1S/C14H21NO3/c1-3-18-13(17)14-5-4-6-15(14)8-10-11(16)7-9(2)12(10)14/h9-10,12H,3-8H2,1-2H3/t9-,10+,12-,14-/m1/s1
InChIKeyPDIDWILYDSBNHC-IQOUGMIPSA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate with MolForge

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Related Compounds

3-tert-Butyl-7a-(3-oxocyclohexyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 597063
ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
CID 11075083
ethyl (5aS,8aR,8bR)-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate
CID 11746661
ethyl (5aR,8S,8aS,8bS)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate
CID 102505212

Frequently Asked Questions

What is the IUPAC name of ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate?
The IUPAC name of ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate (CID 102505211) is ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate.
What is the SMILES notation for ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate?
The canonical SMILES for ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate is CCOC(=O)[C@]12CCCN1C[C@H]1C(=O)C[C@@H](C)[C@H]12.
What is the InChIKey of ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate?
The InChIKey is PDIDWILYDSBNHC-IQOUGMIPSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-18-13(17)14-5-4-6-15(14)8-10-11(16)7-9(2)12(10)14/h9-10,12H,3-8H2,1-2H3/t9-,10+,12-,14-/m1/s1.
What are the key properties of ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate?
ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate is sourced from PubChem (CID 102505211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).