(2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile

C15H19N3O — CID 11076103

IUPAC(2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCc1ccccc1
InChIInChI=1S/C15H19N3O/c16-11-14-7-4-10-18(14)15(19)12-17-9-8-13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-10,12H2/t14-/m0/s1
InChIKeyGUAUWCMBKUFPRX-AWEZNQCLSA-N
MW257.34 g/mol
LogP1.33
Rot. Bonds5

About (2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11076103) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID11076103
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCc1ccccc1
InChIInChI=1S/C15H19N3O/c16-11-14-7-4-10-18(14)15(19)12-17-9-8-13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-10,12H2/t14-/m0/s1
InChIKeyGUAUWCMBKUFPRX-AWEZNQCLSA-N
XLogP1.33
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile (CID 11076103) is (2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCc1ccccc1.
What is the InChIKey of (2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is GUAUWCMBKUFPRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O/c16-11-14-7-4-10-18(14)15(19)12-17-9-8-13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-10,12H2/t14-/m0/s1.
What are the key properties of (2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-phenylethylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11076103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).