1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate

C21H37NO4 — CID 14514528

IUPAC1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO4/c1-5-6-7-8-9-10-14-25-19(23)18-15-16-12-11-13-17(16)22(18)20(24)26-21(2,3)4/h16-18H,5-15H2,1-4H3/t16-,17-,18-/m0/s1
InChIKeyLXVBQKSHGLKVOE-BZSNNMDCSA-N
MW367.53 g/mol
LogP5.07
Rot. Bonds8

About 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate (PubChem CID 14514528) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate
PubChem CID14514528
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO4/c1-5-6-7-8-9-10-14-25-19(23)18-15-16-12-11-13-17(16)22(18)20(24)26-21(2,3)4/h16-18H,5-15H2,1-4H3/t16-,17-,18-/m0/s1
InChIKeyLXVBQKSHGLKVOE-BZSNNMDCSA-N
XLogP5.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate (CID 14514528) is 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate is CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate?
The InChIKey is LXVBQKSHGLKVOE-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-14-25-19(23)18-15-16-12-11-13-17(16)22(18)20(24)26-21(2,3)4/h16-18H,5-15H2,1-4H3/t16-,17-,18-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate has a molecular weight of 367.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 14514528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).