(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile

C22H36FN3O2 — CID 58477047

IUPAC(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@@H](CN2CCC(O)CC2)CC[C@@]1(C)CCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C22H36FN3O2/c1-21(2)16(14-25-10-6-19(27)7-11-25)4-8-22(21,3)9-5-20(28)26-15-17(23)12-18(26)13-24/h16-19,27H,4-12,14-15H2,1-3H3/t16-,17+,18+,22+/m1/s1
InChIKeyGMLNJMJFGKCAEO-MSQSPTIYSA-N
MW393.55 g/mol
LogP3.13
Rot. Bonds5

About (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58477047) has the molecular formula C22H36FN3O2 and a molecular weight of 393.55 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID58477047
Molecular FormulaC22H36FN3O2
Molecular Weight393.55 g/mol
Exact Mass393.28
IUPAC Name(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@@H](CN2CCC(O)CC2)CC[C@@]1(C)CCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C22H36FN3O2/c1-21(2)16(14-25-10-6-19(27)7-11-25)4-8-22(21,3)9-5-20(28)26-15-17(23)12-18(26)13-24/h16-19,27H,4-12,14-15H2,1-3H3/t16-,17+,18+,22+/m1/s1
InChIKeyGMLNJMJFGKCAEO-MSQSPTIYSA-N
XLogP3.13
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile (CID 58477047) is (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile is CC1(C)[C@@H](CN2CCC(O)CC2)CC[C@@]1(C)CCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is GMLNJMJFGKCAEO-MSQSPTIYSA-N. The full InChI is InChI=1S/C22H36FN3O2/c1-21(2)16(14-25-10-6-19(27)7-11-25)4-8-22(21,3)9-5-20(28)26-15-17(23)12-18(26)13-24/h16-19,27H,4-12,14-15H2,1-3H3/t16-,17+,18+,22+/m1/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 393.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2,2-trimethylcyclopentyl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58477047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).