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

C30H37NO5 — CID 10743708

IUPAC2-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
SMILESCCCCCOc1ccc(C2=CC[C@H]3[C@@H]2CN(C(=O)OCc2ccccc2)[C@@H]3C(=O)OCC)cc1C
InChIInChI=1S/C30H37NO5/c1-4-6-10-17-35-27-16-13-23(18-21(27)3)24-14-15-25-26(24)19-31(28(25)29(32)34-5-2)30(33)36-20-22-11-8-7-9-12-22/h7-9,11-14,16,18,25-26,28H,4-6,10,15,17,19-20H2,1-3H3/t25-,26+,28-/m0/s1
InChIKeyLBKGKNCGCWQQCO-REUBFRLUSA-N
MW491.63 g/mol
LogP6.17
Rot. Bonds10

About 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

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 (PubChem CID 10743708) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID10743708
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name2-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
SMILESCCCCCOc1ccc(C2=CC[C@H]3[C@@H]2CN(C(=O)OCc2ccccc2)[C@@H]3C(=O)OCC)cc1C
InChIInChI=1S/C30H37NO5/c1-4-6-10-17-35-27-16-13-23(18-21(27)3)24-14-15-25-26(24)19-31(28(25)29(32)34-5-2)30(33)36-20-22-11-8-7-9-12-22/h7-9,11-14,16,18,25-26,28H,4-6,10,15,17,19-20H2,1-3H3/t25-,26+,28-/m0/s1
InChIKeyLBKGKNCGCWQQCO-REUBFRLUSA-N
XLogP6.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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 (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,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 (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-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519803
1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10743834
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 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,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10720040
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
3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 15513249

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCOc1ccc(C2=CC[C@H]3[C@@H]2CN(C(=O)OCc2ccccc2)[C@@H]3C(=O)OCC)cc1C.
What is the InChIKey of 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?
The InChIKey is LBKGKNCGCWQQCO-REUBFRLUSA-N. The full InChI is InChI=1S/C30H37NO5/c1-4-6-10-17-35-27-16-13-23(18-21(27)3)24-14-15-25-26(24)19-31(28(25)29(32)34-5-2)30(33)36-20-22-11-8-7-9-12-22/h7-9,11-14,16,18,25-26,28H,4-6,10,15,17,19-20H2,1-3H3/t25-,26+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.63 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 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,6aS)-6-(3-methyl-4-pentoxyphenyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 10743708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).