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

C30H38N2O4 — CID 161397134

IUPACbenzyl (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
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1.O=C(OCc1ccccc1)[C@H]1C[C@H]2CCC[C@H]2N1
InChIInChI=1S/2C15H19NO2/c2*17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14/h2*1-3,5-6,12-14,16H,4,7-10H2/t2*12-,13-,14-/m10/s1
InChIKeyVTTCCXIDXRVYHU-GFGGBERJSA-N
MW490.64 g/mol
LogP4.52
Rot. Bonds6

About 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

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 (PubChem CID 161397134) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID161397134
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Namebenzyl (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
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1.O=C(OCc1ccccc1)[C@H]1C[C@H]2CCC[C@H]2N1
InChIInChI=1S/2C15H19NO2/c2*17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14/h2*1-3,5-6,12-14,16H,4,7-10H2/t2*12-,13-,14-/m10/s1
InChIKeyVTTCCXIDXRVYHU-GFGGBERJSA-N
XLogP4.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1.O=C(OCc1ccccc1)[C@H]1C[C@H]2CCC[C@H]2N1.
What is the InChIKey of 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?
The InChIKey is VTTCCXIDXRVYHU-GFGGBERJSA-N. The full InChI is InChI=1S/2C15H19NO2/c2*17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14/h2*1-3,5-6,12-14,16H,4,7-10H2/t2*12-,13-,14-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 490.64 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161397134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).