(3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C16H21FN2O3S — CID 129353364

IUPAC(3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1ccc(CS(=O)(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(N)=O)c(F)c1
InChIInChI=1S/C16H21FN2O3S/c1-10-5-6-12(14(17)7-10)9-23(21,22)19-8-11-3-2-4-13(11)15(19)16(18)20/h5-7,11,13,15H,2-4,8-9H2,1H3,(H2,18,20)/t11-,13-,15-/m0/s1
InChIKeyBAWNFKOCFFOKDS-WHOFXGATSA-N
MW340.42 g/mol
LogP1.55
Rot. Bonds4

About (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 129353364) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID129353364
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name(3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1ccc(CS(=O)(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(N)=O)c(F)c1
InChIInChI=1S/C16H21FN2O3S/c1-10-5-6-12(14(17)7-10)9-23(21,22)19-8-11-3-2-4-13(11)15(19)16(18)20/h5-7,11,13,15H,2-4,8-9H2,1H3,(H2,18,20)/t11-,13-,15-/m0/s1
InChIKeyBAWNFKOCFFOKDS-WHOFXGATSA-N
XLogP1.55
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(2R,3aR,6aR)-5-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97457990
(2S)-2-[[(3aS,4R,6aR)-2-(3-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
CID 66590026
(2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide
CID 66590200
(2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide
CID 66590327
(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
CID 66590691
(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-methylpentanamide
CID 66590692
(2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
CID 66590832
(2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
CID 66590996
(2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
CID 66591175
N-[2-(4-fluorophenyl)ethyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240604
N-[2-(2-fluorophenyl)ethyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51241315
N-[2-(3-fluorophenyl)ethyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51242039

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 129353364) is (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is Cc1ccc(CS(=O)(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(N)=O)c(F)c1.
What is the InChIKey of (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is BAWNFKOCFFOKDS-WHOFXGATSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c1-10-5-6-12(14(17)7-10)9-23(21,22)19-8-11-3-2-4-13(11)15(19)16(18)20/h5-7,11,13,15H,2-4,8-9H2,1H3,(H2,18,20)/t11-,13-,15-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 129353364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).