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

C33H37NO6 — CID 10674076

IUPAC2-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
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(O)(c3ccc(OCCc4ccccc4)c(C)c3)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H37NO6/c1-3-38-31(35)30-27-16-18-33(37,28(27)21-34(30)32(36)40-22-25-12-8-5-9-13-25)26-14-15-29(23(2)20-26)39-19-17-24-10-6-4-7-11-24/h4-15,20,27-28,30,37H,3,16-19,21-22H2,1-2H3/t27-,28-,30-,33?/m0/s1
InChIKeyPZMWZOPRGXUTQZ-IWLKTLJZSA-N
MW543.66 g/mol
LogP5.41
Rot. Bonds9

About 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

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 (PubChem CID 10674076) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID10674076
Molecular FormulaC33H37NO6
Molecular Weight543.66 g/mol
Exact Mass543.26
IUPAC Name2-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
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(O)(c3ccc(OCCc4ccccc4)c(C)c3)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H37NO6/c1-3-38-31(35)30-27-16-18-33(37,28(27)21-34(30)32(36)40-22-25-12-8-5-9-13-25)26-14-15-29(23(2)20-26)39-19-17-24-10-6-4-7-11-24/h4-15,20,27-28,30,37H,3,16-19,21-22H2,1-2H3/t27-,28-,30-,33?/m0/s1
InChIKeyPZMWZOPRGXUTQZ-IWLKTLJZSA-N
XLogP5.41
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10815278
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,6aS)-6-(3-methyl-4-pentoxyphenyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10743708
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,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
2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 10769195
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
1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
CID 91191519
benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@H]2CCC(O)(c3ccc(OCCc4ccccc4)c(C)c3)[C@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is PZMWZOPRGXUTQZ-IWLKTLJZSA-N. The full InChI is InChI=1S/C33H37NO6/c1-3-38-31(35)30-27-16-18-33(37,28(27)21-34(30)32(36)40-22-25-12-8-5-9-13-25)26-14-15-29(23(2)20-26)39-19-17-24-10-6-4-7-11-24/h4-15,20,27-28,30,37H,3,16-19,21-22H2,1-2H3/t27-,28-,30-,33?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 543.66 g/mol, XLogP of 5.41, 9 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-[3-methyl-4-(2-phenylethoxy)phenyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 10674076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).