(3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one

C14H21NO2 — CID 102348539

IUPAC(3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one
SMILESC=C1CC[C@@H]2CN(C(C)(C)C)C(=O)[C@]12C(C)=O
InChIInChI=1S/C14H21NO2/c1-9-6-7-11-8-15(13(3,4)5)12(17)14(9,11)10(2)16/h11H,1,6-8H2,2-5H3/t11-,14+/m1/s1
InChIKeyUOYVCHDFTMRPNG-RISCZKNCSA-N
MW235.33 g/mol
LogP2.17
Rot. Bonds1

About (3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one

(3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one (PubChem CID 102348539) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one
PubChem CID102348539
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one
SMILESC=C1CC[C@@H]2CN(C(C)(C)C)C(=O)[C@]12C(C)=O
InChIInChI=1S/C14H21NO2/c1-9-6-7-11-8-15(13(3,4)5)12(17)14(9,11)10(2)16/h11H,1,6-8H2,2-5H3/t11-,14+/m1/s1
InChIKeyUOYVCHDFTMRPNG-RISCZKNCSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one (CID 102348539) is (3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one is C=C1CC[C@@H]2CN(C(C)(C)C)C(=O)[C@]12C(C)=O.
What is the InChIKey of (3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one?
The InChIKey is UOYVCHDFTMRPNG-RISCZKNCSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9-6-7-11-8-15(13(3,4)5)12(17)14(9,11)10(2)16/h11H,1,6-8H2,2-5H3/t11-,14+/m1/s1.
What are the key properties of (3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one?
(3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one has a molecular weight of 235.33 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-acetyl-2-tert-butyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3-one is sourced from PubChem (CID 102348539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).