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

C18H26FN3O2 — CID 44560187

IUPAC(2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOC12CC3CC(CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C18H26FN3O2/c1-24-18-6-12-2-13(7-18)5-17(4-12,11-18)21-9-16(23)22-10-14(19)3-15(22)8-20/h12-15,21H,2-7,9-11H2,1H3/t12?,13?,14-,15-,17?,18?/m0/s1
InChIKeyZSZKSPSDCGAOGK-AFBDPTKZSA-N
MW335.42 g/mol
LogP1.78
Rot. Bonds4

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

(2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44560187) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44560187
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name(2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOC12CC3CC(CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C18H26FN3O2/c1-24-18-6-12-2-13(7-18)5-17(4-12,11-18)21-9-16(23)22-10-14(19)3-15(22)8-20/h12-15,21H,2-7,9-11H2,1H3/t12?,13?,14-,15-,17?,18?/m0/s1
InChIKeyZSZKSPSDCGAOGK-AFBDPTKZSA-N
XLogP1.78
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 44560187) is (2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile is COC12CC3CC(CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is ZSZKSPSDCGAOGK-AFBDPTKZSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-24-18-6-12-2-13(7-18)5-17(4-12,11-18)21-9-16(23)22-10-14(19)3-15(22)8-20/h12-15,21H,2-7,9-11H2,1H3/t12?,13?,14-,15-,17?,18?/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 335.42 g/mol, XLogP of 1.78, 4 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-[2-[(3-methoxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).