ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate

C19H27NO5S — CID 100799403

IUPACethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2[C@@H](O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO5S/c1-3-25-19(22)17-12-15-16(6-4-5-7-18(15)21)20(17)26(23,24)14-10-8-13(2)9-11-14/h8-11,15-18,21H,3-7,12H2,1-2H3/t15-,16-,17-,18-/m0/s1
InChIKeyWOEOFAYTCJKTCD-XSLAGTTESA-N
MW381.49 g/mol
LogP2.24
Rot. Bonds4

About ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate

ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate (PubChem CID 100799403) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate
PubChem CID100799403
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nameethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2[C@@H](O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO5S/c1-3-25-19(22)17-12-15-16(6-4-5-7-18(15)21)20(17)26(23,24)14-10-8-13(2)9-11-14/h8-11,15-18,21H,3-7,12H2,1-2H3/t15-,16-,17-,18-/m0/s1
InChIKeyWOEOFAYTCJKTCD-XSLAGTTESA-N
XLogP2.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate (CID 100799403) is ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H]2[C@@H](O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate?
The InChIKey is WOEOFAYTCJKTCD-XSLAGTTESA-N. The full InChI is InChI=1S/C19H27NO5S/c1-3-25-19(22)17-12-15-16(6-4-5-7-18(15)21)20(17)26(23,24)14-10-8-13(2)9-11-14/h8-11,15-18,21H,3-7,12H2,1-2H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate?
ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate has a molecular weight of 381.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aS,4S,8aS)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 100799403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).