(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C15H22FN3O2 — CID 72721620

IUPAC(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C15H22FN3O2/c16-11-5-13(6-17)19(8-11)15(21)7-18-12-1-9-3-14(20)4-10(9)2-12/h9-14,18,20H,1-5,7-8H2/t9-,10+,11-,12?,13-,14?/m0/s1
InChIKeyFWJPVIXAKQEBTK-GZLMRBNLSA-N
MW295.36 g/mol
LogP0.59
Rot. Bonds3

About (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 72721620) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID72721620
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C15H22FN3O2/c16-11-5-13(6-17)19(8-11)15(21)7-18-12-1-9-3-14(20)4-10(9)2-12/h9-14,18,20H,1-5,7-8H2/t9-,10+,11-,12?,13-,14?/m0/s1
InChIKeyFWJPVIXAKQEBTK-GZLMRBNLSA-N
XLogP0.59
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Related Compounds

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CID 21090367
4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 21090356
(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 58845514
(2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 10177981
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
(2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 58817832
(2S,4S)-4-fluoro-1-[2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 10203992
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
(2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 72721728
1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 21090336
1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 72721620) is (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is FWJPVIXAKQEBTK-GZLMRBNLSA-N. The full InChI is InChI=1S/C15H22FN3O2/c16-11-5-13(6-17)19(8-11)15(21)7-18-12-1-9-3-14(20)4-10(9)2-12/h9-14,18,20H,1-5,7-8H2/t9-,10+,11-,12?,13-,14?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 295.36 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 72721620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).