methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate

C20H25NO4S — CID 102098361

IUPACmethyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate
SMILESC=C1CC=C(C(=O)OC)C[C@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C20H25NO4S/c1-14-5-9-17(10-6-14)26(23,24)21-12-18-15(2)7-8-16(19(22)25-4)11-20(18,3)13-21/h5-6,8-10,18H,2,7,11-13H2,1,3-4H3/t18-,20-/m1/s1
InChIKeyQVEPWXBFMCGJLT-UYAOXDASSA-N
MW375.49 g/mol
LogP3.07
Rot. Bonds3

About methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate

methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate (PubChem CID 102098361) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate
PubChem CID102098361
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate
SMILESC=C1CC=C(C(=O)OC)C[C@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C20H25NO4S/c1-14-5-9-17(10-6-14)26(23,24)21-12-18-15(2)7-8-16(19(22)25-4)11-20(18,3)13-21/h5-6,8-10,18H,2,7,11-13H2,1,3-4H3/t18-,20-/m1/s1
InChIKeyQVEPWXBFMCGJLT-UYAOXDASSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate?
The IUPAC name of methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate (CID 102098361) is methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate.
What is the SMILES notation for methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate?
The canonical SMILES for methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate is C=C1CC=C(C(=O)OC)C[C@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12.
What is the InChIKey of methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate?
The InChIKey is QVEPWXBFMCGJLT-UYAOXDASSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14-5-9-17(10-6-14)26(23,24)21-12-18-15(2)7-8-16(19(22)25-4)11-20(18,3)13-21/h5-6,8-10,18H,2,7,11-13H2,1,3-4H3/t18-,20-/m1/s1.
What are the key properties of methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate?
methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-5-carboxylate is sourced from PubChem (CID 102098361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).