benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C23H25NO5 — CID 67831687

IUPACbenzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@@H]2CCC[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO5/c25-22(27-15-17-8-3-1-4-9-17)24-20-13-7-12-19(20)14-21(24)29-23(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20-,21-/m0/s1
InChIKeyBKRSOZZVCBZMNI-ACRUOGEOSA-N
MW395.45 g/mol
LogP4.88
Rot. Bonds5

About benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 67831687) has the molecular formula C23H25NO5 and a molecular weight of 395.45 g/mol. Its IUPAC name is benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID67831687
Molecular FormulaC23H25NO5
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Namebenzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@@H]2CCC[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO5/c25-22(27-15-17-8-3-1-4-9-17)24-20-13-7-12-19(20)14-21(24)29-23(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20-,21-/m0/s1
InChIKeyBKRSOZZVCBZMNI-ACRUOGEOSA-N
XLogP4.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate
CID 70366858
[3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate
CID 88711139
benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 104700664
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70424462
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
CID 67793290
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11797331
[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate
CID 70401750
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 67831687) is benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is O=C(OCc1ccccc1)O[C@H]1C[C@@H]2CCC[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is BKRSOZZVCBZMNI-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H25NO5/c25-22(27-15-17-8-3-1-4-9-17)24-20-13-7-12-19(20)14-21(24)29-23(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20-,21-/m0/s1.
What are the key properties of benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 395.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 67831687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).