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

C15H19N3O2 — CID 10401083

IUPAC(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCOc1ccccc1
InChIInChI=1S/C15H19N3O2/c16-11-13-5-4-9-18(13)15(19)12-17-8-10-20-14-6-2-1-3-7-14/h1-3,6-7,13,17H,4-5,8-10,12H2/t13-/m0/s1
InChIKeyQGYJFKCZBHQWRR-ZDUSSCGKSA-N
MW273.34 g/mol
LogP1.17
Rot. Bonds6

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

(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10401083) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID10401083
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCOc1ccccc1
InChIInChI=1S/C15H19N3O2/c16-11-13-5-4-9-18(13)15(19)12-17-8-10-20-14-6-2-1-3-7-14/h1-3,6-7,13,17H,4-5,8-10,12H2/t13-/m0/s1
InChIKeyQGYJFKCZBHQWRR-ZDUSSCGKSA-N
XLogP1.17
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile (CID 10401083) is (2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCOc1ccccc1.
What is the InChIKey of (2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is QGYJFKCZBHQWRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-11-13-5-4-9-18(13)15(19)12-17-8-10-20-14-6-2-1-3-7-14/h1-3,6-7,13,17H,4-5,8-10,12H2/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10401083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).