ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate

C19H26N2O5S — CID 134145370

IUPACethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2NC(=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26N2O5S/c1-3-26-19(23)17-12-15-16(6-4-5-7-18(22)20-15)21(17)27(24,25)14-10-8-13(2)9-11-14/h8-11,15-17H,3-7,12H2,1-2H3,(H,20,22)/t15-,16-,17-/m0/s1
InChIKeyJOVHKOJGMYYJRX-ULQDDVLXSA-N
MW394.49 g/mol
LogP1.75
Rot. Bonds4

About ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate

ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate (PubChem CID 134145370) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate
PubChem CID134145370
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Nameethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2NC(=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26N2O5S/c1-3-26-19(23)17-12-15-16(6-4-5-7-18(22)20-15)21(17)27(24,25)14-10-8-13(2)9-11-14/h8-11,15-17H,3-7,12H2,1-2H3,(H,20,22)/t15-,16-,17-/m0/s1
InChIKeyJOVHKOJGMYYJRX-ULQDDVLXSA-N
XLogP1.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate?
The IUPAC name of ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate (CID 134145370) is ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate?
The canonical SMILES for ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H]2NC(=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate?
The InChIKey is JOVHKOJGMYYJRX-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-3-26-19(23)17-12-15-16(6-4-5-7-18(22)20-15)21(17)27(24,25)14-10-8-13(2)9-11-14/h8-11,15-17H,3-7,12H2,1-2H3,(H,20,22)/t15-,16-,17-/m0/s1.
What are the key properties of ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate?
ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate is sourced from PubChem (CID 134145370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).