ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C11H19NO3 — CID 59519757

IUPACethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C11H19NO3/c1-3-15-10(13)9-7-4-5-11(2,14)8(7)6-12-9/h7-9,12,14H,3-6H2,1-2H3/t7-,8-,9-,11+/m0/s1
InChIKeyBTHSJRCRVWROMS-FTYOSLGDSA-N
MW213.28 g/mol
LogP0.30
Rot. Bonds2

About ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 59519757) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID59519757
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C11H19NO3/c1-3-15-10(13)9-7-4-5-11(2,14)8(7)6-12-9/h7-9,12,14H,3-6H2,1-2H3/t7-,8-,9-,11+/m0/s1
InChIKeyBTHSJRCRVWROMS-FTYOSLGDSA-N
XLogP0.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 154555213
ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate
CID 170446159
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-amino-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 178194779
ethyl 3-hydroxy-3-methylpyrrolidine-2-carboxylate
CID 10877618
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 (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
1-[(3S)-6,6-dimethyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]ethanone
CID 70337370
ethyl (2S,3S)-3-methylpyrrolidine-2-carboxylate
CID 45115923
ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 141191763

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 59519757) is ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)[C@H]1NC[C@H]2[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is BTHSJRCRVWROMS-FTYOSLGDSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-15-10(13)9-7-4-5-11(2,14)8(7)6-12-9/h7-9,12,14H,3-6H2,1-2H3/t7-,8-,9-,11+/m0/s1.
What are the key properties of ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 59519757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).