methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C16H19F2NO4S — CID 133450274

IUPACmethyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1ccc(S(=O)(=O)C(F)F)cc1)C2
InChIInChI=1S/C16H19F2NO4S/c1-23-14(20)16-8-2-3-11(16)9-19(10-16)12-4-6-13(7-5-12)24(21,22)15(17)18/h4-7,11,15H,2-3,8-10H2,1H3
InChIKeyPZGAUYJVRGRQQV-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.46
Rot. Bonds4

About methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 133450274) has the molecular formula C16H19F2NO4S and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID133450274
Molecular FormulaC16H19F2NO4S
Molecular Weight359.39 g/mol
Exact Mass359.10
IUPAC Namemethyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1ccc(S(=O)(=O)C(F)F)cc1)C2
InChIInChI=1S/C16H19F2NO4S/c1-23-14(20)16-8-2-3-11(16)9-19(10-16)12-4-6-13(7-5-12)24(21,22)15(17)18/h4-7,11,15H,2-3,8-10H2,1H3
InChIKeyPZGAUYJVRGRQQV-UHFFFAOYSA-N
XLogP2.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate with MolForge

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Related Compounds

methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450067
methyl 2-(3-fluoro-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450310
methyl 2-(4-fluoro-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450302
methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450239
methyl 2-(2-bromo-4-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450045
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450125
methyl 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450225
methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133449969
methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450069
methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133449808
(3aS,6aR)-2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063493
1-[4-(difluoromethylsulfonyl)phenyl]-N-propylpiperidine-3-carboxamide
CID 49431230

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 133450274) is methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)C12CCCC1CN(c1ccc(S(=O)(=O)C(F)F)cc1)C2.
What is the InChIKey of methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is PZGAUYJVRGRQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4S/c1-23-14(20)16-8-2-3-11(16)9-19(10-16)12-4-6-13(7-5-12)24(21,22)15(17)18/h4-7,11,15H,2-3,8-10H2,1H3.
What are the key properties of methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 133450274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).