dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate

C18H21NO6S — CID 102381406

IUPACdimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate
SMILESCOC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C18H21NO6S/c1-11-4-6-12(7-5-11)26(22,23)19-9-15-13(17(20)24-2)8-14(16(15)10-19)18(21)25-3/h4-8,13,15-16H,9-10H2,1-3H3/t13-,15+,16-/m1/s1
InChIKeyRPPTUODIXCPXHM-VNQPRFMTSA-N
MW379.43 g/mol
LogP1.13
Rot. Bonds4

About dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate

dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate (PubChem CID 102381406) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate
PubChem CID102381406
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Namedimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate
SMILESCOC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C18H21NO6S/c1-11-4-6-12(7-5-11)26(22,23)19-9-15-13(17(20)24-2)8-14(16(15)10-19)18(21)25-3/h4-8,13,15-16H,9-10H2,1-3H3/t13-,15+,16-/m1/s1
InChIKeyRPPTUODIXCPXHM-VNQPRFMTSA-N
XLogP1.13
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate (CID 102381406) is dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate is COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12.
What is the InChIKey of dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate?
The InChIKey is RPPTUODIXCPXHM-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-11-4-6-12(7-5-11)26(22,23)19-9-15-13(17(20)24-2)8-14(16(15)10-19)18(21)25-3/h4-8,13,15-16H,9-10H2,1-3H3/t13-,15+,16-/m1/s1.
What are the key properties of dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate?
dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate has a molecular weight of 379.43 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate is sourced from PubChem (CID 102381406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).