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

C16H23NO5 — CID 10566836

IUPAC2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate
SMILESC=C1CC[C@H]2[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]2C(=O)OCC
InChIInChI=1S/C16H23NO5/c1-6-21-14(19)12-10-8-7-9(2)11(10)13(18)17(12)15(20)22-16(3,4)5/h10-12H,2,6-8H2,1,3-5H3/t10-,11+,12-/m0/s1
InChIKeyDROAHKMDXNRJHI-TUAOUCFPSA-N
MW309.36 g/mol
LogP2.28
Rot. Bonds2

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

2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate (PubChem CID 10566836) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate
PubChem CID10566836
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate
SMILESC=C1CC[C@H]2[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]2C(=O)OCC
InChIInChI=1S/C16H23NO5/c1-6-21-14(19)12-10-8-7-9(2)11(10)13(18)17(12)15(20)22-16(3,4)5/h10-12H,2,6-8H2,1,3-5H3/t10-,11+,12-/m0/s1
InChIKeyDROAHKMDXNRJHI-TUAOUCFPSA-N
XLogP2.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate (CID 10566836) is 2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate is C=C1CC[C@H]2[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]2C(=O)OCC.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate?
The InChIKey is DROAHKMDXNRJHI-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H23NO5/c1-6-21-14(19)12-10-8-7-9(2)11(10)13(18)17(12)15(20)22-16(3,4)5/h10-12H,2,6-8H2,1,3-5H3/t10-,11+,12-/m0/s1.
What are the key properties of 2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 10566836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).