(2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile

C18H24N4O — CID 11566450

IUPAC(2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESN#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24N4O/c19-9-15-1-2-16(10-20)22(15)17(23)11-21-18-6-12-3-13(7-18)5-14(4-12)8-18/h12-16,21H,1-8,11H2/t12?,13?,14?,15-,16+,18?
InChIKeyRJTYGLCTQWLNAN-MJOOJJJVSA-N
MW312.42 g/mol
LogP1.95
Rot. Bonds3

About (2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile

(2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile (PubChem CID 11566450) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
PubChem CID11566450
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESN#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24N4O/c19-9-15-1-2-16(10-20)22(15)17(23)11-21-18-6-12-3-13(7-18)5-14(4-12)8-18/h12-16,21H,1-8,11H2/t12?,13?,14?,15-,16+,18?
InChIKeyRJTYGLCTQWLNAN-MJOOJJJVSA-N
XLogP1.95
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The IUPAC name of (2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile (CID 11566450) is (2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The canonical SMILES for (2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile is N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The InChIKey is RJTYGLCTQWLNAN-MJOOJJJVSA-N. The full InChI is InChI=1S/C18H24N4O/c19-9-15-1-2-16(10-20)22(15)17(23)11-21-18-6-12-3-13(7-18)5-14(4-12)8-18/h12-16,21H,1-8,11H2/t12?,13?,14?,15-,16+,18?.
What are the key properties of (2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
(2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile has a molecular weight of 312.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-(1-adamantylamino)acetyl]pyrrolidine-2,5-dicarbonitrile is sourced from PubChem (CID 11566450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).