2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

C19H23NO4 — CID 10336686

IUPAC2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC=C(C)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO4/c1-3-23-18(21)17-15-10-9-13(2)16(15)11-20(17)19(22)24-12-14-7-5-4-6-8-14/h4-9,15-17H,3,10-12H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyWDLGOXHGZKGHOU-BBWFWOEESA-N
MW329.40 g/mol
LogP3.15
Rot. Bonds4

About 2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 10336686) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID10336686
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC=C(C)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO4/c1-3-23-18(21)17-15-10-9-13(2)16(15)11-20(17)19(22)24-12-14-7-5-4-6-8-14/h4-9,15-17H,3,10-12H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyWDLGOXHGZKGHOU-BBWFWOEESA-N
XLogP3.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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 (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,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 (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)-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 (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
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
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 15513249
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-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,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 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) is 2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2CC=C(C)[C@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is WDLGOXHGZKGHOU-BBWFWOEESA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-23-18(21)17-15-10-9-13(2)16(15)11-20(17)19(22)24-12-14-7-5-4-6-8-14/h4-9,15-17H,3,10-12H2,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of 2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 10336686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).