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

C9H15NO2 — CID 13345331

IUPACmethyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C9H15NO2/c1-12-9(11)8-5-6-3-2-4-7(6)10-8/h6-8,10H,2-5H2,1H3/t6-,7-,8-/m0/s1
InChIKeyKHNGVUACYGTMPC-FXQIFTODSA-N
MW169.22 g/mol
LogP0.69
Rot. Bonds1

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

methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 13345331) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID13345331
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C9H15NO2/c1-12-9(11)8-5-6-3-2-4-7(6)10-8/h6-8,10H,2-5H2,1H3/t6-,7-,8-/m0/s1
InChIKeyKHNGVUACYGTMPC-FXQIFTODSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

Methyl 2-azabicyclo(2.2.1)heptane-3-carboxylate hydrochloride
CID 20487957
ethyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate hydrochloride
CID 72183111
2-Azabicyclo(3.3.0)octane-3-carboxylic acid
CID 194816
(1S,3aR,6aS)-Ethyl octahydrocyclopenta[c]pyrrole-1-carboxylate
CID 53486407
Methyl 5-azaspiro(3.4)octane-6-carboxylate
CID 84075561
methyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride
CID 137951908
SS-3122
CID 821222
Octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 11446836
(1S,3aR,6aS)-Octahydrocyclopenta(c)pyrrole-1-carboxylic acid
CID 16244073
methyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
CID 16244076
(1S,3aR,6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate
CID 59428239
ethyl (3S)-2-azaspiro[4.4]nonane-3-carboxylate
CID 129795851

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate (CID 13345331) is methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1.
What is the InChIKey of methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is KHNGVUACYGTMPC-FXQIFTODSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)8-5-6-3-2-4-7(6)10-8/h6-8,10H,2-5H2,1H3/t6-,7-,8-/m0/s1.
What are the key properties of methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 13345331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).