(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

C18H19N3O3 — CID 70708658

IUPAC(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2ccccn2)C[C@H]1c1cccnc1
InChIInChI=1S/C18H19N3O3/c22-17(7-6-14-5-1-2-9-20-14)21-11-15(16(12-21)18(23)24)13-4-3-8-19-10-13/h1-5,8-10,15-16H,6-7,11-12H2,(H,23,24)/t15-,16+/m0/s1
InChIKeyZAFSKEPZCOEIRV-JKSUJKDBSA-N
MW325.37 g/mol
LogP1.74
Rot. Bonds5

About (3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 70708658) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID70708658
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2ccccn2)C[C@H]1c1cccnc1
InChIInChI=1S/C18H19N3O3/c22-17(7-6-14-5-1-2-9-20-14)21-11-15(16(12-21)18(23)24)13-4-3-8-19-10-13/h1-5,8-10,15-16H,6-7,11-12H2,(H,23,24)/t15-,16+/m0/s1
InChIKeyZAFSKEPZCOEIRV-JKSUJKDBSA-N
XLogP1.74
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid (CID 70708658) is (3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCc2ccccn2)C[C@H]1c1cccnc1.
What is the InChIKey of (3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZAFSKEPZCOEIRV-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-17(7-6-14-5-1-2-9-20-14)21-11-15(16(12-21)18(23)24)13-4-3-8-19-10-13/h1-5,8-10,15-16H,6-7,11-12H2,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70708658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).