(2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile

C17H23N3O — CID 150739989

IUPAC(2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(C)[C@H](Nc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C17H23N3O/c1-17(2,3)15(19-13-8-5-4-6-9-13)16(21)20-11-7-10-14(20)12-18/h4-6,8-9,14-15,19H,7,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyJTQGXRNACLBOBT-LSDHHAIUSA-N
MW285.39 g/mol
LogP3.03
Rot. Bonds3

About (2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 150739989) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile
PubChem CID150739989
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(C)[C@H](Nc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C17H23N3O/c1-17(2,3)15(19-13-8-5-4-6-9-13)16(21)20-11-7-10-14(20)12-18/h4-6,8-9,14-15,19H,7,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyJTQGXRNACLBOBT-LSDHHAIUSA-N
XLogP3.03
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 66776294
5-(2-cyanopyrrolidine-1-carbonyl)-N-phenylpyrrolidine-2-carboxamide
CID 73033242
N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 57340460
(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 67506790
N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methyl-4-phenylbutanamide
CID 155534376
1-(2-anilinopropanoyl)pyrrolidine-2-carboxylic acid
CID 18623712
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 70330522
(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile
CID 11978098
N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-naphthalen-1-yl-1-oxopropan-2-yl]acetamide
CID 74765807
2-anilino-3,3-dimethylbutanamide
CID 61324562
1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 106892896

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile (CID 150739989) is (2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile is CC(C)(C)[C@H](Nc1ccccc1)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is JTQGXRNACLBOBT-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17(2,3)15(19-13-8-5-4-6-9-13)16(21)20-11-7-10-14(20)12-18/h4-6,8-9,14-15,19H,7,10-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 285.39 g/mol, XLogP of 3.03, 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-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 150739989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).