ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate

C10H15NO2 — CID 59519786

IUPACethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@@H]2CC=C[C@@H]21
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)9-8-5-3-4-7(8)6-11-9/h3,5,7-9,11H,2,4,6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyOUULVUINXXSYLF-CIUDSAMLSA-N
MW181.23 g/mol
LogP0.71
Rot. Bonds2

About ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate

ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 59519786) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID59519786
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@@H]2CC=C[C@@H]21
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)9-8-5-3-4-7(8)6-11-9/h3,5,7-9,11H,2,4,6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyOUULVUINXXSYLF-CIUDSAMLSA-N
XLogP0.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 54230986
ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 147696078
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate
CID 170446159
ethyl (3S,3aS,6R,6aR)-6-amino-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 178194779
ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate
CID 150564120
ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 167717775
ethyl 3,8-diazabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
CID 171329342
2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate
CID 172730173
ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11423819
ethyl 5-hydroxycyclohex-3-ene-1-carboxylate
CID 72828488
methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate
CID 68996261

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate (CID 59519786) is ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)[C@H]1NC[C@@H]2CC=C[C@@H]21.
What is the InChIKey of ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is OUULVUINXXSYLF-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-13-10(12)9-8-5-3-4-7(8)6-11-9/h3,5,7-9,11H,2,4,6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 59519786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).