2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate

C30H31NO6 — CID 10815278

IUPAC2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(O)(c3ccc(Oc4ccccc4)cc3)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H31NO6/c1-2-35-28(32)27-25-17-18-30(34,22-13-15-24(16-14-22)37-23-11-7-4-8-12-23)26(25)19-31(27)29(33)36-20-21-9-5-3-6-10-21/h3-16,25-27,34H,2,17-20H2,1H3/t25-,26-,27-,30?/m0/s1
InChIKeyJVDOZUJMWZVNDS-GTXHPKBLSA-N
MW501.58 g/mol
LogP5.28
Rot. Bonds7

About 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate

2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 10815278) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID10815278
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(O)(c3ccc(Oc4ccccc4)cc3)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H31NO6/c1-2-35-28(32)27-25-17-18-30(34,22-13-15-24(16-14-22)37-23-11-7-4-8-12-23)26(25)19-31(27)29(33)36-20-21-9-5-3-6-10-21/h3-16,25-27,34H,2,17-20H2,1H3/t25-,26-,27-,30?/m0/s1
InChIKeyJVDOZUJMWZVNDS-GTXHPKBLSA-N
XLogP5.28
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-methylphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10645954
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(3-methylphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10669971
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-[3-methyl-4-(2-phenylethoxy)phenyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10674076
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3R,3aR,6aS)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 154809480
2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10336686
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519803
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (CID 10815278) is 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2CCC(O)(c3ccc(Oc4ccccc4)cc3)[C@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is JVDOZUJMWZVNDS-GTXHPKBLSA-N. The full InChI is InChI=1S/C30H31NO6/c1-2-35-28(32)27-25-17-18-30(34,22-13-15-24(16-14-22)37-23-11-7-4-8-12-23)26(25)19-31(27)29(33)36-20-21-9-5-3-6-10-21/h3-16,25-27,34H,2,17-20H2,1H3/t25-,26-,27-,30?/m0/s1.
What are the key properties of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 501.58 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 10815278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).