2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

C18H23NO4 — CID 59356485

IUPAC2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1[C@H]2CCCC2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-2-22-17(20)16-15-10-6-9-14(15)11-19(16)18(21)23-12-13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12H2,1H3/t14?,15-,16?/m0/s1
InChIKeyMDCROZGYVRSHIJ-PCKAHOCUSA-N
MW317.38 g/mol
LogP2.99
Rot. Bonds4

About 2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 59356485) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID59356485
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1[C@H]2CCCC2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-2-22-17(20)16-15-10-6-9-14(15)11-19(16)18(21)23-12-13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12H2,1H3/t14?,15-,16?/m0/s1
InChIKeyMDCROZGYVRSHIJ-PCKAHOCUSA-N
XLogP2.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3S,3aR,6aS)-2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 135317799
2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 73243312
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
benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 70860462
methyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 168917474
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-methyl (3S,3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191790
2-O-benzyl 3-O-methyl (3R,3aR,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135318818
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

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (CID 59356485) is 2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is CCOC(=O)C1[C@H]2CCCC2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is MDCROZGYVRSHIJ-PCKAHOCUSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-22-17(20)16-15-10-6-9-14(15)11-19(16)18(21)23-12-13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12H2,1H3/t14?,15-,16?/m0/s1.
What are the key properties of 2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.99, 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 (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 59356485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).