(3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid

C14H14N4O3S — CID 95124579

IUPAC(3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(CCc2csc(-c3ncccn3)n2)C1
InChIInChI=1S/C14H14N4O3S/c19-11-6-9(14(20)21)7-18(11)5-2-10-8-22-13(17-10)12-15-3-1-4-16-12/h1,3-4,8-9H,2,5-7H2,(H,20,21)/t9-/m1/s1
InChIKeyFTSHLXAPSXSITN-SECBINFHSA-N
MW318.36 g/mol
LogP1.08
Rot. Bonds5

About (3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid

(3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 95124579) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is (3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID95124579
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name(3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(CCc2csc(-c3ncccn3)n2)C1
InChIInChI=1S/C14H14N4O3S/c19-11-6-9(14(20)21)7-18(11)5-2-10-8-22-13(17-10)12-15-3-1-4-16-12/h1,3-4,8-9H,2,5-7H2,(H,20,21)/t9-/m1/s1
InChIKeyFTSHLXAPSXSITN-SECBINFHSA-N
XLogP1.08
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 95124579) is (3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(CCc2csc(-c3ncccn3)n2)C1.
What is the InChIKey of (3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FTSHLXAPSXSITN-SECBINFHSA-N. The full InChI is InChI=1S/C14H14N4O3S/c19-11-6-9(14(20)21)7-18(11)5-2-10-8-22-13(17-10)12-15-3-1-4-16-12/h1,3-4,8-9H,2,5-7H2,(H,20,21)/t9-/m1/s1.
What are the key properties of (3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
(3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95124579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).