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

C18H19N3O3 — CID 110203784

IUPAC(3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1cccnc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H19N3O3/c22-17(20-14-7-4-8-19-9-14)15-11-21(12-16(15)18(23)24)10-13-5-2-1-3-6-13/h1-9,15-16H,10-12H2,(H,20,22)(H,23,24)/t15-,16+/m0/s1
InChIKeyTVUGITXBDCYHBE-JKSUJKDBSA-N
MW325.37 g/mol
LogP1.85
Rot. Bonds5

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

(3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 110203784) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID110203784
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1cccnc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H19N3O3/c22-17(20-14-7-4-8-19-9-14)15-11-21(12-16(15)18(23)24)10-13-5-2-1-3-6-13/h1-9,15-16H,10-12H2,(H,20,22)(H,23,24)/t15-,16+/m0/s1
InChIKeyTVUGITXBDCYHBE-JKSUJKDBSA-N
XLogP1.85
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.85
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-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 110203784) is (3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid is O=C(Nc1cccnc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TVUGITXBDCYHBE-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-17(20-14-7-4-8-19-9-14)15-11-21(12-16(15)18(23)24)10-13-5-2-1-3-6-13/h1-9,15-16H,10-12H2,(H,20,22)(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 1.85, 5 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-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110203784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).