methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate

C20H25NO4S — CID 11372282

IUPACmethyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC/C=C\C/C(C)=C\2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO4S/c1-14-9-11-16(12-10-14)26(23,24)21-13-18-15(2)7-5-4-6-8-17(18)19(21)20(22)25-3/h4-5,9-12,17,19H,6-8,13H2,1-3H3/b5-4-,18-15-/t17-,19-/m0/s1
InChIKeyMWWWJYLFUQKHML-NITTWRNKSA-N
MW375.49 g/mol
LogP3.21
Rot. Bonds3

About methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate

methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate (PubChem CID 11372282) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate
PubChem CID11372282
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC/C=C\C/C(C)=C\2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO4S/c1-14-9-11-16(12-10-14)26(23,24)21-13-18-15(2)7-5-4-6-8-17(18)19(21)20(22)25-3/h4-5,9-12,17,19H,6-8,13H2,1-3H3/b5-4-,18-15-/t17-,19-/m0/s1
InChIKeyMWWWJYLFUQKHML-NITTWRNKSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate with MolForge

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Related Compounds

1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
Methyl 1-(2-naphthylsulfonyl)pyrrolidine-2-carboxylate
CID 650864
3-(4-Methylphenyl)sulfonyl-3-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5308776
trans-4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 6930803
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate (CID 11372282) is methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate is COC(=O)[C@@H]1[C@H]2CC/C=C\C/C(C)=C\2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate?
The InChIKey is MWWWJYLFUQKHML-NITTWRNKSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14-9-11-16(12-10-14)26(23,24)21-13-18-15(2)7-5-4-6-8-17(18)19(21)20(22)25-3/h4-5,9-12,17,19H,6-8,13H2,1-3H3/b5-4-,18-15-/t17-,19-/m0/s1.
What are the key properties of methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate?
methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 11372282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).