(2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

C18H26ClN3O3 — CID 56743499

IUPAC(2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
SMILESCN(C)CCNC(=O)[C@H]1C[C@@](C)(C(=O)O)N(C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O3/c1-18(17(24)25)11-14(16(23)20-9-10-21(2)3)15(22(18)4)12-5-7-13(19)8-6-12/h5-8,14-15H,9-11H2,1-4H3,(H,20,23)(H,24,25)/t14-,15-,18-/m0/s1
InChIKeyIADFKZVKDIMJAB-MPGHIAIKSA-N
MW367.88 g/mol
LogP1.85
Rot. Bonds6

About (2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 56743499) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is (2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
PubChem CID56743499
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name(2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
SMILESCN(C)CCNC(=O)[C@H]1C[C@@](C)(C(=O)O)N(C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O3/c1-18(17(24)25)11-14(16(23)20-9-10-21(2)3)15(22(18)4)12-5-7-13(19)8-6-12/h5-8,14-15H,9-11H2,1-4H3,(H,20,23)(H,24,25)/t14-,15-,18-/m0/s1
InChIKeyIADFKZVKDIMJAB-MPGHIAIKSA-N
XLogP1.85
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid (CID 56743499) is (2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid is CN(C)CCNC(=O)[C@H]1C[C@@](C)(C(=O)O)N(C)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is IADFKZVKDIMJAB-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-18(17(24)25)11-14(16(23)20-9-10-21(2)3)15(22(18)4)12-5-7-13(19)8-6-12/h5-8,14-15H,9-11H2,1-4H3,(H,20,23)(H,24,25)/t14-,15-,18-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 367.88 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(4-chlorophenyl)-4-[2-(dimethylamino)ethylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56743499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).