3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid

C23H25Cl2N3O4 — CID 154961386

IUPAC3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCCc1ccc(Cl)cc1)C1CN(C(=O)O)CC1C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2N3O4/c24-17-5-1-15(2-6-17)9-11-26-21(29)19-13-28(23(31)32)14-20(19)22(30)27-12-10-16-3-7-18(25)8-4-16/h1-8,19-20H,9-14H2,(H,26,29)(H,27,30)(H,31,32)
InChIKeyGFRMZGCNANAEJS-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.24
Rot. Bonds8

About 3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid

3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 154961386) has the molecular formula C23H25Cl2N3O4 and a molecular weight of 478.38 g/mol. Its IUPAC name is 3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID154961386
Molecular FormulaC23H25Cl2N3O4
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Name3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCCc1ccc(Cl)cc1)C1CN(C(=O)O)CC1C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2N3O4/c24-17-5-1-15(2-6-17)9-11-26-21(29)19-13-28(23(31)32)14-20(19)22(30)27-12-10-16-3-7-18(25)8-4-16/h1-8,19-20H,9-14H2,(H,26,29)(H,27,30)(H,31,32)
InChIKeyGFRMZGCNANAEJS-UHFFFAOYSA-N
XLogP3.24
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961336
(3R,4R)-3-N,4-N-bis[2-(4-chlorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154961412
cis-(1S,2R)-2-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
3,4-bis[2-(3-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961367
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
3,4-bis[2-(2-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961274
N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide
CID 90513201
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
2-N-[2-(4-chlorophenyl)ethyl]-1-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133673
1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154971116
N-[2-(4-chlorophenyl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 4072850
1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 145434388

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 154961386) is 3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid is O=C(NCCc1ccc(Cl)cc1)C1CN(C(=O)O)CC1C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GFRMZGCNANAEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O4/c24-17-5-1-15(2-6-17)9-11-26-21(29)19-13-28(23(31)32)14-20(19)22(30)27-12-10-16-3-7-18(25)8-4-16/h1-8,19-20H,9-14H2,(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 478.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154961386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).