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

C19H25N3O2 — CID 23646142

IUPAC(2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H25N3O2/c1-2-15-3-4-16(10-20)22(15)17(23)11-21-18-6-13-5-14(7-18)9-19(24,8-13)12-18/h1,13-16,21,24H,3-9,11-12H2/t13?,14?,15-,16-,18?,19?/m0/s1
InChIKeyFLEJLFCEMOMGJU-JMHWRACVSA-N
MW327.43 g/mol
LogP1.18
Rot. Bonds3

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

(2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 23646142) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID23646142
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H25N3O2/c1-2-15-3-4-16(10-20)22(15)17(23)11-21-18-6-13-5-14(7-18)9-19(24,8-13)12-18/h1,13-16,21,24H,3-9,11-12H2/t13?,14?,15-,16-,18?,19?/m0/s1
InChIKeyFLEJLFCEMOMGJU-JMHWRACVSA-N
XLogP1.18
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 23646142) is (2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is FLEJLFCEMOMGJU-JMHWRACVSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-2-15-3-4-16(10-20)22(15)17(23)11-21-18-6-13-5-14(7-18)9-19(24,8-13)12-18/h1,13-16,21,24H,3-9,11-12H2/t13?,14?,15-,16-,18?,19?/m0/s1.
What are the key properties of (2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 327.43 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-ethynyl-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 23646142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).