benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C42H46N2O10 — CID 175798391

IUPACbenzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2C[C@@H](Oc3ccccc3)[C@@H](O)[C@]2(O)C1.O=C(OCc1ccccc1)N1C[C@H]2C[C@H](Oc3ccccc3)[C@H](O)[C@@]2(O)C1
InChIInChI=1S/2C21H23NO5/c2*23-19-18(27-17-9-5-2-6-10-17)11-16-12-22(14-21(16,19)25)20(24)26-13-15-7-3-1-4-8-15/h2*1-10,16,18-19,23,25H,11-14H2/t2*16-,18+,19+,21-/m10/s1
InChIKeyVSJXAUAXBHZCCW-ZJEQLOTESA-N
MW738.83 g/mol
LogP4.40
Rot. Bonds8

About benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 175798391) has the molecular formula C42H46N2O10 and a molecular weight of 738.83 g/mol. Its IUPAC name is benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID175798391
Molecular FormulaC42H46N2O10
Molecular Weight738.83 g/mol
Exact Mass738.32
IUPAC Namebenzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2C[C@@H](Oc3ccccc3)[C@@H](O)[C@]2(O)C1.O=C(OCc1ccccc1)N1C[C@H]2C[C@H](Oc3ccccc3)[C@H](O)[C@@]2(O)C1
InChIInChI=1S/2C21H23NO5/c2*23-19-18(27-17-9-5-2-6-10-17)11-16-12-22(14-21(16,19)25)20(24)26-13-15-7-3-1-4-8-15/h2*1-10,16,18-19,23,25H,11-14H2/t2*16-,18+,19+,21-/m10/s1
InChIKeyVSJXAUAXBHZCCW-ZJEQLOTESA-N
XLogP4.40
TPSA158.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.83
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

benzyl (3aR,5R,6aS)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175798417
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665
5-(2-fluorophenoxy)-3a,4-dihydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 174185825
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 71081781
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294444

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 175798391) is benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is O=C(OCc1ccccc1)N1C[C@@H]2C[C@@H](Oc3ccccc3)[C@@H](O)[C@]2(O)C1.O=C(OCc1ccccc1)N1C[C@H]2C[C@H](Oc3ccccc3)[C@H](O)[C@@]2(O)C1.
What is the InChIKey of benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is VSJXAUAXBHZCCW-ZJEQLOTESA-N. The full InChI is InChI=1S/2C21H23NO5/c2*23-19-18(27-17-9-5-2-6-10-17)11-16-12-22(14-21(16,19)25)20(24)26-13-15-7-3-1-4-8-15/h2*1-10,16,18-19,23,25H,11-14H2/t2*16-,18+,19+,21-/m10/s1.
What are the key properties of benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 738.83 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 175798391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).