ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate

C19H23NO4 — CID 134136278

IUPACethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2C(=O)CCCC[C@@H]2N1C(=O)c1ccccc1
InChIInChI=1S/C19H23NO4/c1-2-24-19(23)16-12-14-15(10-6-7-11-17(14)21)20(16)18(22)13-8-4-3-5-9-13/h3-5,8-9,14-16H,2,6-7,10-12H2,1H3/t14-,15-,16-/m0/s1
InChIKeyCSURNYBAPDDDSP-JYJNAYRXSA-N
MW329.40 g/mol
LogP2.59
Rot. Bonds3

About ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate

ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate (PubChem CID 134136278) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
PubChem CID134136278
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2C(=O)CCCC[C@@H]2N1C(=O)c1ccccc1
InChIInChI=1S/C19H23NO4/c1-2-24-19(23)16-12-14-15(10-6-7-11-17(14)21)20(16)18(22)13-8-4-3-5-9-13/h3-5,8-9,14-16H,2,6-7,10-12H2,1H3/t14-,15-,16-/m0/s1
InChIKeyCSURNYBAPDDDSP-JYJNAYRXSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate (CID 134136278) is ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H]2C(=O)CCCC[C@@H]2N1C(=O)c1ccccc1.
What is the InChIKey of ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
The InChIKey is CSURNYBAPDDDSP-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H23NO4/c1-2-24-19(23)16-12-14-15(10-6-7-11-17(14)21)20(16)18(22)13-8-4-3-5-9-13/h3-5,8-9,14-16H,2,6-7,10-12H2,1H3/t14-,15-,16-/m0/s1.
What are the key properties of ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 134136278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).