(3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C14H14N4O3S — CID 120952393

About (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952393) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 120952393
• Molecular Formula: C14H14N4O3S
• Molecular Weight: 318.36 g/mol
• Exact Mass: 318.08
• IUPAC Name: (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• SMILES: C[C@@H]1CN(C(=O)c2cnc(-c3ncccn3)s2)C[C@H]1C(=O)O
• InChI: InChI=1S/C14H14N4O3S/c1-8-6-18(7-9(8)14(20)21)13(19)10-5-17-12(22-10)11-15-3-2-4-16-11/h2-5,8-9H,6-7H2,1H3,(H,20,21)/t8-,9-/m1/s1
• InChIKey: IBOGOQPDUIHPLJ-RKDXNWHRSA-N
• XLogP: 1.39
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.36
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 120952393) is (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cnc(-c3ncccn3)s2)C[C@H]1C(=O)O.

What is the InChIKey of (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?

The InChIKey is IBOGOQPDUIHPLJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-8-6-18(7-9(8)14(20)21)13(19)10-5-17-12(22-10)11-15-3-2-4-16-11/h2-5,8-9H,6-7H2,1H3,(H,20,21)/t8-,9-/m1/s1.

What are the key properties of (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).