(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile

C14H17N3O — CID 23645371

IUPAC(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H17N3O/c15-10-12-7-4-8-17(12)14(18)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9,16H2/t12-,13-/m0/s1
InChIKeyYDVBKYKVTWRKIY-STQMWFEESA-N
MW243.31 g/mol
LogP1.07
Rot. Bonds3

About (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile (PubChem CID 23645371) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile
PubChem CID23645371
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H17N3O/c15-10-12-7-4-8-17(12)14(18)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9,16H2/t12-,13-/m0/s1
InChIKeyYDVBKYKVTWRKIY-STQMWFEESA-N
XLogP1.07
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile (CID 23645371) is (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is YDVBKYKVTWRKIY-STQMWFEESA-N. The full InChI is InChI=1S/C14H17N3O/c15-10-12-7-4-8-17(12)14(18)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9,16H2/t12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 23645371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).