methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate

C14H17NO2S — CID 134925362

IUPACmethyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate
SMILESCOC(=O)[C@]12CSC[C@H]1C[C@H](c1ccccc1)N2
InChIInChI=1S/C14H17NO2S/c1-17-13(16)14-9-18-8-11(14)7-12(15-14)10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3/t11-,12-,14+/m1/s1
InChIKeyZAAZPZPYTLDTQX-BZPMIXESSA-N
MW263.36 g/mol
LogP2.00
Rot. Bonds2

About methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate

methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate (PubChem CID 134925362) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate
PubChem CID134925362
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namemethyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate
SMILESCOC(=O)[C@]12CSC[C@H]1C[C@H](c1ccccc1)N2
InChIInChI=1S/C14H17NO2S/c1-17-13(16)14-9-18-8-11(14)7-12(15-14)10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3/t11-,12-,14+/m1/s1
InChIKeyZAAZPZPYTLDTQX-BZPMIXESSA-N
XLogP2.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate with MolForge

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Related Compounds

trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate
CID 11674165
3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
CID 132597008
methyl (3R,5R)-5-methoxy-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 121003145
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
methyl (2S,4R)-2-phenylpiperidine-4-carboxylate
CID 51441743
methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 97109270
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 102294596
methyl (2S,4S)-2-methyl-4-phenylspiro[1,3-thiazolidine-5,9'-fluorene]-2-carboxylate
CID 101102772

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate?
The IUPAC name of methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate (CID 134925362) is methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate.
What is the SMILES notation for methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate?
The canonical SMILES for methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate is COC(=O)[C@]12CSC[C@H]1C[C@H](c1ccccc1)N2.
What is the InChIKey of methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate?
The InChIKey is ZAAZPZPYTLDTQX-BZPMIXESSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-17-13(16)14-9-18-8-11(14)7-12(15-14)10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3/t11-,12-,14+/m1/s1.
What are the key properties of methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate?
methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate is sourced from PubChem (CID 134925362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).