(2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C17H25N3O2 — CID 71752939

IUPAC(2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILES[2H]C1([2H])CC[C@@]([2H])(C#N)N1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17?/m0/s1/i3D2,14D
InChIKeySYOKIDBDQMKNDQ-COZVPQRFSA-N
MW306.42 g/mol
LogP1.17
Rot. Bonds3

About (2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 71752939) has the molecular formula C17H25N3O2 and a molecular weight of 306.42 g/mol. Its IUPAC name is (2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID71752939
Molecular FormulaC17H25N3O2
Molecular Weight306.42 g/mol
Exact Mass306.21
IUPAC Name(2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILES[2H]C1([2H])CC[C@@]([2H])(C#N)N1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17?/m0/s1/i3D2,14D
InChIKeySYOKIDBDQMKNDQ-COZVPQRFSA-N
XLogP1.17
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 71752939) is (2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is [2H]C1([2H])CC[C@@]([2H])(C#N)N1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is SYOKIDBDQMKNDQ-COZVPQRFSA-N. The full InChI is InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17?/m0/s1/i3D2,14D.
What are the key properties of (2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 306.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 71752939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).