methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate

C22H20Cl2N2O3 — CID 69194834

IUPACmethyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(Cc2ccc(C#N)cc2)CCCN1C(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H20Cl2N2O3/c1-29-21(28)22(13-15-3-5-16(14-25)6-4-15)7-2-8-26(22)20(27)11-17-9-18(23)12-19(24)10-17/h3-6,9-10,12H,2,7-8,11,13H2,1H3
InChIKeyFTGQEJNUMPBWNR-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.18
Rot. Bonds5

About methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate

methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 69194834) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate
PubChem CID69194834
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Namemethyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(Cc2ccc(C#N)cc2)CCCN1C(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H20Cl2N2O3/c1-29-21(28)22(13-15-3-5-16(14-25)6-4-15)7-2-8-26(22)20(27)11-17-9-18(23)12-19(24)10-17/h3-6,9-10,12H,2,7-8,11,13H2,1H3
InChIKeyFTGQEJNUMPBWNR-UHFFFAOYSA-N
XLogP4.18
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 155775303
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 167962167
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 140530826
methyl 4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 71158967
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
methyl (2R)-1-(2-phenylacetyl)-2-phenylmethoxypyrrolidine-2-carboxylate
CID 175092778
methyl 4-[2-(4-cyanophenyl)acetyl]morpholine-2-carboxylate
CID 78926753
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723
1-[2-(4-cyanophenyl)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151787
3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793853
1-[(4-cyanophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964591

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate (CID 69194834) is methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate is COC(=O)C1(Cc2ccc(C#N)cc2)CCCN1C(=O)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is FTGQEJNUMPBWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-29-21(28)22(13-15-3-5-16(14-25)6-4-15)7-2-8-26(22)20(27)11-17-9-18(23)12-19(24)10-17/h3-6,9-10,12H,2,7-8,11,13H2,1H3.
What are the key properties of methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate?
methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 431.32 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 69194834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).