(2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride

C17H21ClN4O — CID 11667115

IUPAC(2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
SMILESCC(C)(NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N)c1ccccc1.Cl
InChIInChI=1S/C17H20N4O.ClH/c1-17(2,13-6-4-3-5-7-13)20-12-16(22)21-14(10-18)8-9-15(21)11-19;/h3-7,14-15,20H,8-9,12H2,1-2H3;1H/t14-,15+;
InChIKeyWVVVTHBDLJYTJY-KBGJBQQCSA-N
MW332.83 g/mol
LogP2.34
Rot. Bonds4

About (2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride

(2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride (PubChem CID 11667115) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is (2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride.

Molecular Properties

Compound Name(2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
PubChem CID11667115
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name(2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
SMILESCC(C)(NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N)c1ccccc1.Cl
InChIInChI=1S/C17H20N4O.ClH/c1-17(2,13-6-4-3-5-7-13)20-12-16(22)21-14(10-18)8-9-15(21)11-19;/h3-7,14-15,20H,8-9,12H2,1-2H3;1H/t14-,15+;
InChIKeyWVVVTHBDLJYTJY-KBGJBQQCSA-N
XLogP2.34
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Remacemide Hydrochloride
CID 60510
Acetamide, N-benzyl-2-(1-pyrrolidinyl)-, hydrochloride
CID 2959243
2-[3-[2-[2-cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-3-methyl-1-oxobutyl]-1,3-dihydroisoindole
CID 10383508
(2S)-1-{2-[(2-phenylethyl)amino]acetyl}pyrrolidine-2-carbonitrile
CID 11076103
Smac peptido-mimetic 1
CID 11200722
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
3-[2-(2-Cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-phenethylpropionamide
CID 11566106
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-phenylpropyl)propionamide
CID 11580945
(2S)-1-(2-{[2-methyl-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11581458
N-Benzyl-3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-propionamide
CID 11645337
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-methyl-1-phenylethyl)propionamide
CID 11702902

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride?
The IUPAC name of (2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride (CID 11667115) is (2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride.
What is the SMILES notation for (2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride?
The canonical SMILES for (2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride is CC(C)(NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N)c1ccccc1.Cl.
What is the InChIKey of (2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride?
The InChIKey is WVVVTHBDLJYTJY-KBGJBQQCSA-N. The full InChI is InChI=1S/C17H20N4O.ClH/c1-17(2,13-6-4-3-5-7-13)20-12-16(22)21-14(10-18)8-9-15(21)11-19;/h3-7,14-15,20H,8-9,12H2,1-2H3;1H/t14-,15+;.
What are the key properties of (2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride?
(2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride has a molecular weight of 332.83 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride is sourced from PubChem (CID 11667115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).