(1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C15H19N3O3S — CID 167834557

About (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 167834557) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

• Compound Name: (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
• PubChem CID: 167834557
• Molecular Formula: C15H19N3O3S
• Molecular Weight: 321.40 g/mol
• Exact Mass: 321.11
• IUPAC Name: (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
• SMILES: O=C(O)[C@@H]1[C@@H]2CCN(C(=O)C3CCCN3c3nccs3)C[C@@H]21
• InChI: InChI=1S/C15H19N3O3S/c19-13(11-2-1-5-18(11)15-16-4-7-22-15)17-6-3-9-10(8-17)12(9)14(20)21/h4,7,9-12H,1-3,5-6,8H2,(H,20,21)/t9-,10+,11?,12-/m1/s1
• InChIKey: VUNKAVNSRARLQM-AYLPWXGPSA-N
• XLogP: 1.29
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.40
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?

The IUPAC name of (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 167834557) is (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

What is the SMILES notation for (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?

The canonical SMILES for (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is O=C(O)[C@@H]1[C@@H]2CCN(C(=O)C3CCCN3c3nccs3)C[C@@H]21.

What is the InChIKey of (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?

The InChIKey is VUNKAVNSRARLQM-AYLPWXGPSA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-13(11-2-1-5-18(11)15-16-4-7-22-15)17-6-3-9-10(8-17)12(9)14(20)21/h4,7,9-12H,1-3,5-6,8H2,(H,20,21)/t9-,10+,11?,12-/m1/s1.

What are the key properties of (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?

(1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R,7R)-3-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 167834557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).