6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine

C21H27F3N4O4S — CID 171926989

About 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine

6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine (PubChem CID 171926989) has the molecular formula C21H27F3N4O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine.

Molecular Properties

• Compound Name: 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine
• PubChem CID: 171926989
• Molecular Formula: C21H27F3N4O4S
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.17
• IUPAC Name: 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine
• SMILES: CC[C@@H](N)c1ncc(C(F)(F)F)s1.C[C@H]1CCCN1C(=O)c1cc(C(=O)O)c2n1CCOC2
• InChI: InChI=1S/C14H18N2O4.C7H9F3N2S/c1-9-3-2-4-15(9)13(17)11-7-10(14(18)19)12-8-20-6-5-16(11)12;1-2-4(11)6-12-3-5(13-6)7(8,9)10/h7,9H,2-6,8H2,1H3,(H,18,19);3-4H,2,11H2,1H3/t9-;4-/m01/s1
• InChIKey: RAQUXJUMMSBAHM-GUTBPASWSA-N
• XLogP: 3.91
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine?

The IUPAC name of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine (CID 171926989) is 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine.

What is the SMILES notation for 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine?

The canonical SMILES for 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine is CC[C@@H](N)c1ncc(C(F)(F)F)s1.C[C@H]1CCCN1C(=O)c1cc(C(=O)O)c2n1CCOC2.

What is the InChIKey of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine?

The InChIKey is RAQUXJUMMSBAHM-GUTBPASWSA-N. The full InChI is InChI=1S/C14H18N2O4.C7H9F3N2S/c1-9-3-2-4-15(9)13(17)11-7-10(14(18)19)12-8-20-6-5-16(11)12;1-2-4(11)6-12-3-5(13-6)7(8,9)10/h7,9H,2-6,8H2,1H3,(H,18,19);3-4H,2,11H2,1H3/t9-;4-/m01/s1.

What are the key properties of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine?

6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine has a molecular weight of 488.53 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine is sourced from PubChem (CID 171926989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).