(2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

C20H23N3O3 — CID 56740694

IUPAC(2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCN1[C@@H](c2ccccc2)[C@@H](C(=O)NCc2ccccn2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C20H23N3O3/c1-20(19(25)26)12-16(17(23(20)2)14-8-4-3-5-9-14)18(24)22-13-15-10-6-7-11-21-15/h3-11,16-17H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t16-,17-,20-/m0/s1
InChIKeyOMIRAMTWKLOVOY-ZWOKBUDYSA-N
MW353.42 g/mol
LogP2.23
Rot. Bonds5

About (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 56740694) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID56740694
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCN1[C@@H](c2ccccc2)[C@@H](C(=O)NCc2ccccn2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C20H23N3O3/c1-20(19(25)26)12-16(17(23(20)2)14-8-4-3-5-9-14)18(24)22-13-15-10-6-7-11-21-15/h3-11,16-17H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t16-,17-,20-/m0/s1
InChIKeyOMIRAMTWKLOVOY-ZWOKBUDYSA-N
XLogP2.23
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 56740694) is (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is CN1[C@@H](c2ccccc2)[C@@H](C(=O)NCc2ccccn2)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OMIRAMTWKLOVOY-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(19(25)26)12-16(17(23(20)2)14-8-4-3-5-9-14)18(24)22-13-15-10-6-7-11-21-15/h3-11,16-17H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t16-,17-,20-/m0/s1.
What are the key properties of (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56740694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).