ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

C10H17NO3 — CID 147696078

IUPACethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@@H]2C(O)CCC21
InChIInChI=1S/C10H17NO3/c1-2-14-10(13)9-6-3-4-8(12)7(6)5-11-9/h6-9,11-12H,2-5H2,1H3/t6?,7-,8?,9-/m0/s1
InChIKeyGRXQOJCSUYVLMI-QKZHKQSRSA-N
MW199.25 g/mol
LogP-0.09
Rot. Bonds2

About ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 147696078) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID147696078
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nameethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@@H]2C(O)CCC21
InChIInChI=1S/C10H17NO3/c1-2-14-10(13)9-6-3-4-8(12)7(6)5-11-9/h6-9,11-12H,2-5H2,1H3/t6?,7-,8?,9-/m0/s1
InChIKeyGRXQOJCSUYVLMI-QKZHKQSRSA-N
XLogP-0.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-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 (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-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
ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
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
ethyl (2S,3S)-3-methylpyrrolidine-2-carboxylate
CID 45115923
ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
CID 59519786
ethyl 3-ethylpiperidine-2-carboxylate
CID 144594238

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (CID 147696078) is ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)[C@H]1NC[C@@H]2C(O)CCC21.
What is the InChIKey of ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is GRXQOJCSUYVLMI-QKZHKQSRSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-14-10(13)9-6-3-4-8(12)7(6)5-11-9/h6-9,11-12H,2-5H2,1H3/t6?,7-,8?,9-/m0/s1.
What are the key properties of ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 199.25 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 147696078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).