2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate

C15H23NO4 — CID 90224773

IUPAC2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)C1=CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C15H23NO4/c1-5-19-13(17)10-6-11-8-16(9-12(11)7-10)14(18)20-15(2,3)4/h6,11-12H,5,7-9H2,1-4H3
InChIKeyTXNRWRWYWBJTDN-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.36
Rot. Bonds2

About 2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate

2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate (PubChem CID 90224773) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
PubChem CID90224773
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)C1=CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C15H23NO4/c1-5-19-13(17)10-6-11-8-16(9-12(11)7-10)14(18)20-15(2,3)4/h6,11-12H,5,7-9H2,1-4H3
InChIKeyTXNRWRWYWBJTDN-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate (CID 90224773) is 2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate is CCOC(=O)C1=CC2CN(C(=O)OC(C)(C)C)CC2C1.
What is the InChIKey of 2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate?
The InChIKey is TXNRWRWYWBJTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-19-13(17)10-6-11-8-16(9-12(11)7-10)14(18)20-15(2,3)4/h6,11-12H,5,7-9H2,1-4H3.
What are the key properties of 2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate?
2-O-tert-butyl 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.36, 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 5-O-ethyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 90224773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).