(2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile

C17H24FN3O2 — CID 44560186

IUPAC(2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H24FN3O2/c18-13-2-14(7-19)21(9-13)15(22)8-20-16-3-11-1-12(4-16)6-17(23,5-11)10-16/h11-14,20,23H,1-6,8-10H2/t11?,12?,13-,14-,16?,17?/m0/s1
InChIKeyMRNGJTLGEFUMHF-OCEROXQFSA-N
MW321.40 g/mol
LogP1.12
Rot. Bonds3

About (2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44560186) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44560186
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name(2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H24FN3O2/c18-13-2-14(7-19)21(9-13)15(22)8-20-16-3-11-1-12(4-16)6-17(23,5-11)10-16/h11-14,20,23H,1-6,8-10H2/t11?,12?,13-,14-,16?,17?/m0/s1
InChIKeyMRNGJTLGEFUMHF-OCEROXQFSA-N
XLogP1.12
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 ≤ 51.12
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-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 44560186) is (2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is MRNGJTLGEFUMHF-OCEROXQFSA-N. The full InChI is InChI=1S/C17H24FN3O2/c18-13-2-14(7-19)21(9-13)15(22)8-20-16-3-11-1-12(4-16)6-17(23,5-11)10-16/h11-14,20,23H,1-6,8-10H2/t11?,12?,13-,14-,16?,17?/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 321.40 g/mol, XLogP of 1.12, 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-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).