2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile

C21H20N2O2 — CID 97041772

IUPAC2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile
SMILESN#CCc1cccc(C(=O)N2CCC[C@H]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C21H20N2O2/c22-12-11-16-6-4-9-18(14-16)21(25)23-13-5-10-19(23)15-20(24)17-7-2-1-3-8-17/h1-4,6-9,14,19H,5,10-11,13,15H2/t19-/m0/s1
InChIKeyWAZVRLNVHKSNRL-IBGZPJMESA-N
MW332.40 g/mol
LogP3.63
Rot. Bonds5

About 2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile

2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile (PubChem CID 97041772) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile
PubChem CID97041772
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile
SMILESN#CCc1cccc(C(=O)N2CCC[C@H]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C21H20N2O2/c22-12-11-16-6-4-9-18(14-16)21(25)23-13-5-10-19(23)15-20(24)17-7-2-1-3-8-17/h1-4,6-9,14,19H,5,10-11,13,15H2/t19-/m0/s1
InChIKeyWAZVRLNVHKSNRL-IBGZPJMESA-N
XLogP3.63
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924
benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95233575
2-[3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129427986
2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 95297980
2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313
1-[3-(cyanomethyl)benzoyl]-2-[(sulfamoylamino)methyl]piperidine
CID 126816757
2-[3-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 98761490
1-phenyl-2-[(2S)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 97041732
2-[1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]-1-phenylethanone
CID 86785890
2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
CID 75425281
tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95973091
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile (CID 97041772) is 2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile is N#CCc1cccc(C(=O)N2CCC[C@H]2CC(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile?
The InChIKey is WAZVRLNVHKSNRL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O2/c22-12-11-16-6-4-9-18(14-16)21(25)23-13-5-10-19(23)15-20(24)17-7-2-1-3-8-17/h1-4,6-9,14,19H,5,10-11,13,15H2/t19-/m0/s1.
What are the key properties of 2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile?
2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile has a molecular weight of 332.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile is sourced from PubChem (CID 97041772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).