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

C15H25NO4 — CID 70834749

IUPAC2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-19-13(17)12-11-8-6-7-10(11)9-16(12)14(18)20-15(2,3)4/h10-12H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyXDBOXLWVAPGGQW-SRVKXCTJSA-N
MW283.37 g/mol
LogP2.59
Rot. Bonds2

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

2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 70834749) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID70834749
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-19-13(17)12-11-8-6-7-10(11)9-16(12)14(18)20-15(2,3)4/h10-12H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyXDBOXLWVAPGGQW-SRVKXCTJSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 3-O-ethyl (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 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (CID 70834749) is 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is XDBOXLWVAPGGQW-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-19-13(17)12-11-8-6-7-10(11)9-16(12)14(18)20-15(2,3)4/h10-12H,5-9H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 70834749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).