2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide

C19H23N3O3 — CID 168892849

IUPAC2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)C(=O)N1CC(C=O)CC1C#N
InChIInChI=1S/C19H23N3O3/c1-13(2)21-18(24)17(9-14-6-4-3-5-7-14)19(25)22-11-15(12-23)8-16(22)10-20/h3-7,12-13,15-17H,8-9,11H2,1-2H3,(H,21,24)
InChIKeyKIPGJHFBYLVQRJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.31
Rot. Bonds6

About 2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide

2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide (PubChem CID 168892849) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
PubChem CID168892849
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)C(=O)N1CC(C=O)CC1C#N
InChIInChI=1S/C19H23N3O3/c1-13(2)21-18(24)17(9-14-6-4-3-5-7-14)19(25)22-11-15(12-23)8-16(22)10-20/h3-7,12-13,15-17H,8-9,11H2,1-2H3,(H,21,24)
InChIKeyKIPGJHFBYLVQRJ-UHFFFAOYSA-N
XLogP1.31
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 163373573
4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile
CID 167446415
N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline
CID 166487907
N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167074912
N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide
CID 167445894
(2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide
CID 168758764
N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide
CID 167075610
2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline
CID 167446042
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712764
[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68535357
(2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide
CID 168892828

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide?
The IUPAC name of 2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide (CID 168892849) is 2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide?
The canonical SMILES for 2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)C(=O)N1CC(C=O)CC1C#N.
What is the InChIKey of 2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide?
The InChIKey is KIPGJHFBYLVQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13(2)21-18(24)17(9-14-6-4-3-5-7-14)19(25)22-11-15(12-23)8-16(22)10-20/h3-7,12-13,15-17H,8-9,11H2,1-2H3,(H,21,24).
What are the key properties of 2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide?
2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide has a molecular weight of 341.41 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide is sourced from PubChem (CID 168892849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).