methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

C9H15NO2 — CID 97358975

IUPACmethyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1NC[C@H]2CCC[C@@H]21
InChIInChI=1S/C9H15NO2/c1-12-9(11)8-7-4-2-3-6(7)5-10-8/h6-8,10H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyWOWYWKFLNLXEHU-GJMOJQLCSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds1

About methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 97358975) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID97358975
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1NC[C@H]2CCC[C@@H]21
InChIInChI=1S/C9H15NO2/c1-12-9(11)8-7-4-2-3-6(7)5-10-8/h6-8,10H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyWOWYWKFLNLXEHU-GJMOJQLCSA-N
XLogP0.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate
CID 136589535
tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 124564917
3-methylbutan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 102895063
methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 69499214
tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid
CID 133108994
(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 13232017
N-(2-methoxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890092
methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate
CID 102891196
N-methylsulfonyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 103287388
methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate
CID 68996261
methyl 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine-4-carboxylate
CID 84659219
(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid
CID 45082692

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (CID 97358975) is methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@H]1NC[C@H]2CCC[C@@H]21.
What is the InChIKey of methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is WOWYWKFLNLXEHU-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)8-7-4-2-3-6(7)5-10-8/h6-8,10H,2-5H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 97358975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).