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

C17H29NO4 — CID 90087344

IUPAC3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-5-6-10-21-15(19)14-13-9-7-8-12(13)11-18(14)16(20)22-17(2,3)4/h12-14H,5-11H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyHULIKDXZYZUHKB-IHRRRGAJSA-N
MW311.42 g/mol
LogP3.37
Rot. Bonds4

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

3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 90087344) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID90087344
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-5-6-10-21-15(19)14-13-9-7-8-12(13)11-18(14)16(20)22-17(2,3)4/h12-14H,5-11H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyHULIKDXZYZUHKB-IHRRRGAJSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (CID 90087344) is 3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is CCCCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is HULIKDXZYZUHKB-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H29NO4/c1-5-6-10-21-15(19)14-13-9-7-8-12(13)11-18(14)16(20)22-17(2,3)4/h12-14H,5-11H2,1-4H3/t12-,13-,14-/m0/s1.
What are the key properties of 3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 90087344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).