[4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate

C22H22N2O3 — CID 60527524

IUPAC[4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)C(=O)N1CCCC1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H22N2O3/c1-15(2)21(25)24-13-3-4-20(24)22(26)27-19-11-9-18(10-12-19)17-7-5-16(14-23)6-8-17/h5-12,15,20H,3-4,13H2,1-2H3
InChIKeySUDZXKYPJTVMSQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.78
Rot. Bonds4

About [4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate

[4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 60527524) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID60527524
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)C(=O)N1CCCC1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H22N2O3/c1-15(2)21(25)24-13-3-4-20(24)22(26)27-19-11-9-18(10-12-19)17-7-5-16(14-23)6-8-17/h5-12,15,20H,3-4,13H2,1-2H3
InChIKeySUDZXKYPJTVMSQ-UHFFFAOYSA-N
XLogP3.78
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
[4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate
CID 55557204
4-[4-(1-acetylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 24732829
(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
CID 141284747
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile
CID 51152868
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081
methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
ethyl (2S)-1-[2-(4-hydroxyphenoxy)propanoyl]pyrrolidine-2-carboxylate
CID 141452248
methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate
CID 158934956

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate (CID 60527524) is [4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate is CC(C)C(=O)N1CCCC1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is SUDZXKYPJTVMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15(2)21(25)24-13-3-4-20(24)22(26)27-19-11-9-18(10-12-19)17-7-5-16(14-23)6-8-17/h5-12,15,20H,3-4,13H2,1-2H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
[4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 60527524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).