tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C15H23NO4 — CID 175435556

IUPACtert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCOC(=O)C=C1CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-8-11-5-10(6-12(11)9-16)7-13(17)19-4/h7,11-12H,5-6,8-9H2,1-4H3
InChIKeyIKBPKYLIINLJKI-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.36
Rot. Bonds1

About tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 175435556) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID175435556
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nametert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCOC(=O)C=C1CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-8-11-5-10(6-12(11)9-16)7-13(17)19-4/h7,11-12H,5-6,8-9H2,1-4H3
InChIKeyIKBPKYLIINLJKI-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3aR,6aS)-5-acetamido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 58147613
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 124675485
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 175435556) is tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is COC(=O)C=C1CC2CN(C(=O)OC(C)(C)C)CC2C1.
What is the InChIKey of tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is IKBPKYLIINLJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-8-11-5-10(6-12(11)9-16)7-13(17)19-4/h7,11-12H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 175435556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).