cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H26FN3O3S — CID 122066855

About cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066855) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 122066855
• Molecular Formula: C18H26FN3O3S
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.17
• IUPAC Name: cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cs1
• InChI: InChI=1S/C18H26FN3O3S/c1-10-20-12(9-26-10)7-22-6-11(19)5-13(22)8-21(4)16(23)14-15(17(24)25)18(14,2)3/h9,11,13-15H,5-8H2,1-4H3,(H,24,25)/t11-,13-,14-,15+/m0/s1
• InChIKey: IZKHKHFBGQFFAT-CYUUQNCZSA-N
• XLogP: 2.18
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066855) is cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cs1.

What is the InChIKey of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is IZKHKHFBGQFFAT-CYUUQNCZSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-10-20-12(9-26-10)7-22-6-11(19)5-13(22)8-21(4)16(23)14-15(17(24)25)18(14,2)3/h9,11,13-15H,5-8H2,1-4H3,(H,24,25)/t11-,13-,14-,15+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).