[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate

C15H19NO3 — CID 70401750

IUPAC[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@H]2CCC[C@H]2N1
InChIInChI=1S/C15H19NO3/c17-15(18-10-11-5-2-1-3-6-11)19-14-9-12-7-4-8-13(12)16-14/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13-,14+/m1/s1
InChIKeyWWOUUXRZPMGXKQ-MCIONIFRSA-N
MW261.32 g/mol
LogP2.83
Rot. Bonds3

About [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate

[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate (PubChem CID 70401750) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate.

Molecular Properties

Compound Name[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate
PubChem CID70401750
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@H]2CCC[C@H]2N1
InChIInChI=1S/C15H19NO3/c17-15(18-10-11-5-2-1-3-6-11)19-14-9-12-7-4-8-13(12)16-14/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13-,14+/m1/s1
InChIKeyWWOUUXRZPMGXKQ-MCIONIFRSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate with MolForge

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Related Compounds

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
benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 67831687
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
CID 169444963
2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
CID 154790096
benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid
CID 121468793
methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate
CID 119290976
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
CID 116585916
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl phenylmethoxycarbonyl carbonate
CID 3649378

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate?
The IUPAC name of [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate (CID 70401750) is [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate.
What is the SMILES notation for [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate?
The canonical SMILES for [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate is O=C(OCc1ccccc1)O[C@H]1C[C@H]2CCC[C@H]2N1.
What is the InChIKey of [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate?
The InChIKey is WWOUUXRZPMGXKQ-MCIONIFRSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(18-10-11-5-2-1-3-6-11)19-14-9-12-7-4-8-13(12)16-14/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13-,14+/m1/s1.
What are the key properties of [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate?
[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate has a molecular weight of 261.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate is sourced from PubChem (CID 70401750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).