(3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C17H18FN3O3S — CID 167914827

IUPAC(3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1C[C@@H](c2cccnc2)[C@](F)(C(=O)O)C1)c1nccs1
InChIInChI=1S/C17H18FN3O3S/c1-16(2,13-20-6-7-25-13)14(22)21-9-12(11-4-3-5-19-8-11)17(18,10-21)15(23)24/h3-8,12H,9-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
InChIKeySWFJPCLMUOVUBL-SJCJKPOMSA-N
MW363.41 g/mol
LogP2.23
Rot. Bonds4

About (3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

(3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 167914827) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID167914827
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name(3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1C[C@@H](c2cccnc2)[C@](F)(C(=O)O)C1)c1nccs1
InChIInChI=1S/C17H18FN3O3S/c1-16(2,13-20-6-7-25-13)14(22)21-9-12(11-4-3-5-19-8-11)17(18,10-21)15(23)24/h3-8,12H,9-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
InChIKeySWFJPCLMUOVUBL-SJCJKPOMSA-N
XLogP2.23
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 167914827) is (3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is CC(C)(C(=O)N1C[C@@H](c2cccnc2)[C@](F)(C(=O)O)C1)c1nccs1.
What is the InChIKey of (3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is SWFJPCLMUOVUBL-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-16(2,13-20-6-7-25-13)14(22)21-9-12(11-4-3-5-19-8-11)17(18,10-21)15(23)24/h3-8,12H,9-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-fluoro-1-[2-methyl-2-(1,3-thiazol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167914827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).