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

C25H29NO5 — CID 10669971

IUPAC2-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
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(O)(c3cccc(C)c3)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO5/c1-3-30-23(27)22-20-12-13-25(29,19-11-7-8-17(2)14-19)21(20)15-26(22)24(28)31-16-18-9-5-4-6-10-18/h4-11,14,20-22,29H,3,12-13,15-16H2,1-2H3/t20-,21-,22-,25?/m0/s1
InChIKeyCWVTVQQYPZYXTA-QYGYTYJESA-N
MW423.51 g/mol
LogP3.79
Rot. Bonds5

About 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

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 (PubChem CID 10669971) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID10669971
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name2-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
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(O)(c3cccc(C)c3)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO5/c1-3-30-23(27)22-20-12-13-25(29,19-11-7-8-17(2)14-19)21(20)15-26(22)24(28)31-16-18-9-5-4-6-10-18/h4-11,14,20-22,29H,3,12-13,15-16H2,1-2H3/t20-,21-,22-,25?/m0/s1
InChIKeyCWVTVQQYPZYXTA-QYGYTYJESA-N
XLogP3.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-(4-phenoxyphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10815278
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-(3-methylphenyl)-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-methylphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (CID 10669971) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@H]2CCC(O)(c3cccc(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-methylphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is CWVTVQQYPZYXTA-QYGYTYJESA-N. The full InChI is InChI=1S/C25H29NO5/c1-3-30-23(27)22-20-12-13-25(29,19-11-7-8-17(2)14-19)21(20)15-26(22)24(28)31-16-18-9-5-4-6-10-18/h4-11,14,20-22,29H,3,12-13,15-16H2,1-2H3/t20-,21-,22-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 10669971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).