(2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile

C17H24FN3O2 — CID 44560188

IUPAC(2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C17H24FN3O2/c18-13-3-14(7-19)21(9-13)15(22)8-20-16-11-1-10-2-12(16)6-17(23,4-10)5-11/h10-14,16,20,23H,1-6,8-9H2/t10?,11?,12?,13-,14-,16?,17?/m0/s1
InChIKeyGNOUIXMFVXQSID-PQJBAPHYSA-N
MW321.40 g/mol
LogP0.98
Rot. Bonds3

About (2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44560188) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44560188
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name(2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C17H24FN3O2/c18-13-3-14(7-19)21(9-13)15(22)8-20-16-11-1-10-2-12(16)6-17(23,4-10)5-11/h10-14,16,20,23H,1-6,8-9H2/t10?,11?,12?,13-,14-,16?,17?/m0/s1
InChIKeyGNOUIXMFVXQSID-PQJBAPHYSA-N
XLogP0.98
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 44560188) is (2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is GNOUIXMFVXQSID-PQJBAPHYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c18-13-3-14(7-19)21(9-13)15(22)8-20-16-11-1-10-2-12(16)6-17(23,4-10)5-11/h10-14,16,20,23H,1-6,8-9H2/t10?,11?,12?,13-,14-,16?,17?/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 321.40 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[(5-hydroxy-2-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).