1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate

C17H25NO4 — CID 141050488

IUPAC1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)C2=CC=CCCC21
InChIInChI=1S/C17H25NO4/c1-5-21-15(19)13-11-18(16(20)22-17(2,3)4)14-10-8-6-7-9-12(13)14/h6,8,10,12-13H,5,7,9,11H2,1-4H3
InChIKeyIBQVGGWJZKNVGK-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.27
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate (PubChem CID 141050488) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate
PubChem CID141050488
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)C2=CC=CCCC21
InChIInChI=1S/C17H25NO4/c1-5-21-15(19)13-11-18(16(20)22-17(2,3)4)14-10-8-6-7-9-12(13)14/h6,8,10,12-13H,5,7,9,11H2,1-4H3
InChIKeyIBQVGGWJZKNVGK-UHFFFAOYSA-N
XLogP3.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate (CID 141050488) is 1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)C2=CC=CCCC21.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate?
The InChIKey is IBQVGGWJZKNVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-21-15(19)13-11-18(16(20)22-17(2,3)4)14-10-8-6-7-9-12(13)14/h6,8,10,12-13H,5,7,9,11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3,3a,4,5-tetrahydro-2H-cyclohepta[b]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 141050488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).