ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate

C9H16N2O2 — CID 170446159

IUPACethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate
SMILESCCOC(=O)[C@@H]1NC[C@@H]2NCC[C@@H]21
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)8-6-3-4-10-7(6)5-11-8/h6-8,10-11H,2-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyMIVWWVOEMDGOLJ-BIIVOSGPSA-N
MW184.24 g/mol
LogP-0.50
Rot. Bonds2

About ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate

ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate (PubChem CID 170446159) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate
PubChem CID170446159
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate
SMILESCCOC(=O)[C@@H]1NC[C@@H]2NCC[C@@H]21
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)8-6-3-4-10-7(6)5-11-8/h6-8,10-11H,2-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyMIVWWVOEMDGOLJ-BIIVOSGPSA-N
XLogP-0.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate with MolForge

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Related Compounds

ethyl (3S,3aS,6R,6aR)-6-amino-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 178194779
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 (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59519757
ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 154555213
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
ethyl (2S,3S)-3-methylpyrrolidine-2-carboxylate
CID 45115923
ethyl 2-azabicyclo[3.1.0]hexane-6-carboxylate
CID 130736595
ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate
CID 150564120
ethyl 3,8-diazabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
CID 171329342
diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate
CID 125492924
ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate
CID 155921196

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate?
The IUPAC name of ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate (CID 170446159) is ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate is CCOC(=O)[C@@H]1NC[C@@H]2NCC[C@@H]21.
What is the InChIKey of ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate?
The InChIKey is MIVWWVOEMDGOLJ-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-2-13-9(12)8-6-3-4-10-7(6)5-11-8/h6-8,10-11H,2-5H2,1H3/t6-,7-,8+/m0/s1.
What are the key properties of ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate?
ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate has a molecular weight of 184.24 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate is sourced from PubChem (CID 170446159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).