methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate

C20H25NO4S — CID 25112200

IUPACmethyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate
SMILESC=C1CC(C(=O)OC)=C[C@@H](C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C20H25NO4S/c1-13-5-7-17(8-6-13)26(23,24)21-11-18-14(2)9-16(20(22)25-4)10-15(3)19(18)12-21/h5-8,10,15,18-19H,2,9,11-12H2,1,3-4H3/t15-,18-,19+/m1/s1
InChIKeyKLSJPHSPFFEIMX-LZQZEXGQSA-N
MW375.49 g/mol
LogP2.93
Rot. Bonds3

About methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate

methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate (PubChem CID 25112200) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate
PubChem CID25112200
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate
SMILESC=C1CC(C(=O)OC)=C[C@@H](C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C20H25NO4S/c1-13-5-7-17(8-6-13)26(23,24)21-11-18-14(2)9-16(20(22)25-4)10-15(3)19(18)12-21/h5-8,10,15,18-19H,2,9,11-12H2,1,3-4H3/t15-,18-,19+/m1/s1
InChIKeyKLSJPHSPFFEIMX-LZQZEXGQSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate with MolForge

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Related Compounds

(1R,5S)-methyl 8-methyl-3-(4-(methylsulfonyl)phenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628107
methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
CID 155560515
Methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
CID 85313648
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
(4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one
CID 11667938
methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
CID 14202357
methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate
CID 25112201
Methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate
CID 45277535
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate
CID 46703979
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-pentyl-2,5-dihydropyrrole-3-carboxylate
CID 46703980
tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 46703981
4-[1-[(3S,4R)-4-[1-(2,2-dimethyl-5-oxo-4-prop-2-enylfuran-3-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]-5,5-dimethyl-3-prop-2-enylfuran-2-one
CID 46914850

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate?
The IUPAC name of methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate (CID 25112200) is methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate.
What is the SMILES notation for methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate?
The canonical SMILES for methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate is C=C1CC(C(=O)OC)=C[C@@H](C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12.
What is the InChIKey of methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate?
The InChIKey is KLSJPHSPFFEIMX-LZQZEXGQSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13-5-7-17(8-6-13)26(23,24)21-11-18-14(2)9-16(20(22)25-4)10-15(3)19(18)12-21/h5-8,10,15,18-19H,2,9,11-12H2,1,3-4H3/t15-,18-,19+/m1/s1.
What are the key properties of methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate?
methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate is sourced from PubChem (CID 25112200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).