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

C18H30N2O4 — CID 161432755

IUPACmethyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)C1CC2CCCC2N1.COC(=O)C1CC2CCCC2N1
InChIInChI=1S/2C9H15NO2/c2*1-12-9(11)8-5-6-3-2-4-7(6)10-8/h2*6-8,10H,2-5H2,1H3
InChIKeyVYFVUIYLJLOFLD-UHFFFAOYSA-N
MW338.45 g/mol
LogP1.38
Rot. Bonds2

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

methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 161432755) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID161432755
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Namemethyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)C1CC2CCCC2N1.COC(=O)C1CC2CCCC2N1
InChIInChI=1S/2C9H15NO2/c2*1-12-9(11)8-5-6-3-2-4-7(6)10-8/h2*6-8,10H,2-5H2,1H3
InChIKeyVYFVUIYLJLOFLD-UHFFFAOYSA-N
XLogP1.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 43811016
cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 130440929
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 6543676
butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 118312112
(3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 64729433
methyl 4-cyclobutylpiperidine-2-carboxylate
CID 117258404
1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 103489100
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
2-cyclopropylethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 106202553
methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
CID 95654605

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate (CID 161432755) is methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate is COC(=O)C1CC2CCCC2N1.COC(=O)C1CC2CCCC2N1.
What is the InChIKey of methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is VYFVUIYLJLOFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15NO2/c2*1-12-9(11)8-5-6-3-2-4-7(6)10-8/h2*6-8,10H,2-5H2,1H3.
What are the key properties of methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 161432755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).