(2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide

C20H30FN3O — CID 66997391

IUPAC(2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C20H30FN3O/c1-13(2)9-19(22-3)20(25)23-18-8-7-14-11-24(12-17(14)18)16-6-4-5-15(21)10-16/h4-6,10,13-14,17-19,22H,7-9,11-12H2,1-3H3,(H,23,25)/t14-,17+,18+,19+/m1/s1
InChIKeyMKCXCWCJYBJLIK-FCLVOEFKSA-N
MW347.48 g/mol
LogP2.79
Rot. Bonds6

About (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide

(2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 66997391) has the molecular formula C20H30FN3O and a molecular weight of 347.48 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
PubChem CID66997391
Molecular FormulaC20H30FN3O
Molecular Weight347.48 g/mol
Exact Mass347.24
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C20H30FN3O/c1-13(2)9-19(22-3)20(25)23-18-8-7-14-11-24(12-17(14)18)16-6-4-5-15(21)10-16/h4-6,10,13-14,17-19,22H,7-9,11-12H2,1-3H3,(H,23,25)/t14-,17+,18+,19+/m1/s1
InChIKeyMKCXCWCJYBJLIK-FCLVOEFKSA-N
XLogP2.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (CID 66997391) is (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(F)c3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is MKCXCWCJYBJLIK-FCLVOEFKSA-N. The full InChI is InChI=1S/C20H30FN3O/c1-13(2)9-19(22-3)20(25)23-18-8-7-14-11-24(12-17(14)18)16-6-4-5-15(21)10-16/h4-6,10,13-14,17-19,22H,7-9,11-12H2,1-3H3,(H,23,25)/t14-,17+,18+,19+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 347.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-(3-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 66997391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).