(2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile

C14H16BrN3O — CID 72697210

IUPAC(2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3O/c15-11-5-3-10(4-6-11)8-13(17)14(19)18-7-1-2-12(18)9-16/h3-6,12-13H,1-2,7-8,17H2/t12-,13-/m0/s1
InChIKeyBATJFTXGUXZDCD-STQMWFEESA-N
MW322.21 g/mol
LogP1.83
Rot. Bonds3

About (2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 72697210) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile
PubChem CID72697210
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3O/c15-11-5-3-10(4-6-11)8-13(17)14(19)18-7-1-2-12(18)9-16/h3-6,12-13H,1-2,7-8,17H2/t12-,13-/m0/s1
InChIKeyBATJFTXGUXZDCD-STQMWFEESA-N
XLogP1.83
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.83
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-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile (CID 72697210) is (2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Br)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is BATJFTXGUXZDCD-STQMWFEESA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-11-5-3-10(4-6-11)8-13(17)14(19)18-7-1-2-12(18)9-16/h3-6,12-13H,1-2,7-8,17H2/t12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 322.21 g/mol, XLogP of 1.83, 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-(4-bromophenyl)propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 72697210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).