methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-6-carboxylate

C20H25NO4S — CID 102098362

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

methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-6-carboxylate (PubChem CID 102098362) 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-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-6-carboxylate
PubChem CID102098362
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-6-carboxylate
SMILESC=C1CC(C(=O)OC)=CC[C@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C20H25NO4S/c1-14-5-7-17(8-6-14)26(23,24)21-12-18-15(2)11-16(19(22)25-4)9-10-20(18,3)13-21/h5-9,18H,2,10-13H2,1,3-4H3/t18-,20-/m1/s1
InChIKeyQYUDHQCBTITZAF-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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Related Compounds

1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone
CID 139262191
methyl 4-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonyl]benzoate
CID 155664870
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
N-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butanamide
CID 102579149
methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate
CID 135074084
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate
CID 102291080
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900

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-6-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-6-carboxylate (CID 102098362) is methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-6-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-6-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-6-carboxylate is C=C1CC(C(=O)OC)=CC[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-6-carboxylate?
The InChIKey is QYUDHQCBTITZAF-UYAOXDASSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14-5-7-17(8-6-14)26(23,24)21-12-18-15(2)11-16(19(22)25-4)9-10-20(18,3)13-21/h5-9,18H,2,10-13H2,1,3-4H3/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-6-carboxylate?
methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-6-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-6-carboxylate is sourced from PubChem (CID 102098362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).