ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C15H23NO3 — CID 11118980

IUPACethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESC/C=C/CN1C[C@H]2C(=O)CC[C@H]2[C@]1(C)C(=O)OCC
InChIInChI=1S/C15H23NO3/c1-4-6-9-16-10-11-12(7-8-13(11)17)15(16,3)14(18)19-5-2/h4,6,11-12H,5,7-10H2,1-3H3/b6-4+/t11-,12-,15-/m1/s1
InChIKeyJCLOLACZFFXVIZ-XFXJTXONSA-N
MW265.35 g/mol
LogP1.80
Rot. Bonds4

About ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 11118980) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID11118980
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nameethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESC/C=C/CN1C[C@H]2C(=O)CC[C@H]2[C@]1(C)C(=O)OCC
InChIInChI=1S/C15H23NO3/c1-4-6-9-16-10-11-12(7-8-13(11)17)15(16,3)14(18)19-5-2/h4,6,11-12H,5,7-10H2,1-3H3/b6-4+/t11-,12-,15-/m1/s1
InChIKeyJCLOLACZFFXVIZ-XFXJTXONSA-N
XLogP1.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (3R,3aR,4R,6aS)-2,4-dimethyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
CID 11075083
ethyl (5aS,8aR,8bR)-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate
CID 11746661

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 11118980) is ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is C/C=C/CN1C[C@H]2C(=O)CC[C@H]2[C@]1(C)C(=O)OCC.
What is the InChIKey of ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is JCLOLACZFFXVIZ-XFXJTXONSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-6-9-16-10-11-12(7-8-13(11)17)15(16,3)14(18)19-5-2/h4,6,11-12H,5,7-10H2,1-3H3/b6-4+/t11-,12-,15-/m1/s1.
What are the key properties of ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 265.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aR,6aS)-2-[(E)-but-2-enyl]-3-methyl-6-oxo-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 11118980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).