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

C12H19NO3 — CID 86306656

IUPACtert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyGGNDIMLSSMWKDR-IUCAKERBSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds

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

tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 86306656) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID86306656
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyGGNDIMLSSMWKDR-IUCAKERBSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

cis-tert-Butyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 10998692
rel-1,1-Dimethylethyl (3aR,6aS)-hexahydro-4-oxocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 29948688
4-Oxo-hexahydro-cyclopenta(c)pyrrole-2-carboxylic acid tert-butyl ester
CID 42614589
Tert-butyl 6-oxo-octahydrocyclopenta[b]pyrrole-1-carboxylate
CID 58739343
Tert-butyl 7-oxo-2-azaspiro(4.4)nonane-2-carboxylate
CID 72208216
Tert-butyl 3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 83911316
tert-Butyl 5-oxohexahydrocyclopenta(c)pyrrole-2(1H)-carboxylate
CID 10998690
Tert-butyl 3-(2-oxocyclopentyl)pyrrolidine-1-carboxylate
CID 165945752
Tert-butyl 4-formyl-octahydrocyclopenta(c)pyrrole-2-carboxylate
CID 165991127
(3aR,6aS)-tert-Butyl hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 52915337
cis-tert-Butyl 4-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 29948676
tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 87463291

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 86306656) is tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is GGNDIMLSSMWKDR-IUCAKERBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 86306656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).