2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

C14H23NO4 — CID 68995135

IUPAC2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1C2CCCC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-8-9-6-5-7-10(9)11(15)12(16)18-4/h9-11H,5-8H2,1-4H3
InChIKeyBBSVHBBIOYWTNE-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.19
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 68995135) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID68995135
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1C2CCCC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-8-9-6-5-7-10(9)11(15)12(16)18-4/h9-11H,5-8H2,1-4H3
InChIKeyBBSVHBBIOYWTNE-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.19
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 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (CID 68995135) is 2-O-tert-butyl 3-O-methyl 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-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is COC(=O)C1C2CCCC2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is BBSVHBBIOYWTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-8-9-6-5-7-10(9)11(15)12(16)18-4/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.19, 1 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-methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 68995135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).