(3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

C19H21N3O3 — CID 110203780

IUPAC(3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ccccn1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H21N3O3/c23-18(21-10-15-8-4-5-9-20-15)16-12-22(13-17(16)19(24)25)11-14-6-2-1-3-7-14/h1-9,16-17H,10-13H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1
InChIKeyIJRLHKVTYMZJCE-DLBZAZTESA-N
MW339.39 g/mol
LogP1.53
Rot. Bonds6

About (3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 110203780) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID110203780
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name(3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ccccn1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H21N3O3/c23-18(21-10-15-8-4-5-9-20-15)16-12-22(13-17(16)19(24)25)11-14-6-2-1-3-7-14/h1-9,16-17H,10-13H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1
InChIKeyIJRLHKVTYMZJCE-DLBZAZTESA-N
XLogP1.53
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 110203780) is (3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is O=C(NCc1ccccn1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IJRLHKVTYMZJCE-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(21-10-15-8-4-5-9-20-15)16-12-22(13-17(16)19(24)25)11-14-6-2-1-3-7-14/h1-9,16-17H,10-13H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110203780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).