(3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C14H24FN3O2 — CID 166537666

IUPAC(3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCN[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(N)=O)C(C)(C)F
InChIInChI=1S/C14H24FN3O2/c1-14(2,15)11(17-3)13(20)18-7-8-5-4-6-9(8)10(18)12(16)19/h8-11,17H,4-7H2,1-3H3,(H2,16,19)/t8-,9-,10-,11+/m0/s1
InChIKeyQLISHNKUSNWYRB-XWLWVQCSSA-N
MW285.36 g/mol
LogP0.43
Rot. Bonds4

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

(3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166537666) has the molecular formula C14H24FN3O2 and a molecular weight of 285.36 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID166537666
Molecular FormulaC14H24FN3O2
Molecular Weight285.36 g/mol
Exact Mass285.19
IUPAC Name(3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCN[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(N)=O)C(C)(C)F
InChIInChI=1S/C14H24FN3O2/c1-14(2,15)11(17-3)13(20)18-7-8-5-4-6-9(8)10(18)12(16)19/h8-11,17H,4-7H2,1-3H3,(H2,16,19)/t8-,9-,10-,11+/m0/s1
InChIKeyQLISHNKUSNWYRB-XWLWVQCSSA-N
XLogP0.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

Proline scaffold, 9
CID 42618107
Proline scaffold, 29
CID 42618126
rac-(1R,3aS,6aR)-octahydrocyclopenta(c)pyrrole-1-carboxamide
CID 97358980
2-[1-(2,2-dimethylpropyl)-2-oxopiperidin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 132381264
2-(3-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 136536441
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943054
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943080
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride
CID 88861014
(2S,4R)-N-[(1S)-1-cyclohexyl-2-oxopropyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 156374226
(2S,4S)-N-[(1S)-1-cyclohexyl-2-oxopropyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 156374230
(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 168181779
(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrobromide
CID 168182416

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166537666) is (3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CN[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(N)=O)C(C)(C)F.
What is the InChIKey of (3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is QLISHNKUSNWYRB-XWLWVQCSSA-N. The full InChI is InChI=1S/C14H24FN3O2/c1-14(2,15)11(17-3)13(20)18-7-8-5-4-6-9(8)10(18)12(16)19/h8-11,17H,4-7H2,1-3H3,(H2,16,19)/t8-,9-,10-,11+/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 285.36 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166537666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).