methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate

C24H30F4N2O7 — CID 129315168

About methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate

methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate (PubChem CID 129315168) has the molecular formula C24H30F4N2O7 and a molecular weight of 534.50 g/mol. Its IUPAC name is methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 129315168
• Molecular Formula: C24H30F4N2O7
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.20
• IUPAC Name: methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate
• SMILES: COC(=O)[C@@H]1[C@@H](C)OCN1C(=O)c1cc(C2CC2)c(OCC2CC[NH2+]CC2)cc1F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H29FN2O5.C2HF3O2/c1-13-20(22(27)28-2)25(12-30-13)21(26)17-9-16(15-3-4-15)19(10-18(17)23)29-11-14-5-7-24-8-6-14;3-2(4,5)1(6)7/h9-10,13-15,20,24H,3-8,11-12H2,1-2H3;(H,6,7)/t13-,20+;/m1./s1
• InChIKey: UHZIWAIPZBWVFG-MFGVPAKVSA-N
• XLogP: 0.71
• TPSA: 121.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate?

The IUPAC name of methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate (CID 129315168) is methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate.

What is the SMILES notation for methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate?

The canonical SMILES for methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate is COC(=O)[C@@H]1[C@@H](C)OCN1C(=O)c1cc(C2CC2)c(OCC2CC[NH2+]CC2)cc1F.O=C([O-])C(F)(F)F.

What is the InChIKey of methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate?

The InChIKey is UHZIWAIPZBWVFG-MFGVPAKVSA-N. The full InChI is InChI=1S/C22H29FN2O5.C2HF3O2/c1-13-20(22(27)28-2)25(12-30-13)21(26)17-9-16(15-3-4-15)19(10-18(17)23)29-11-14-5-7-24-8-6-14;3-2(4,5)1(6)7/h9-10,13-15,20,24H,3-8,11-12H2,1-2H3;(H,6,7)/t13-,20+;/m1./s1.

What are the key properties of methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate?

methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 534.50 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 129315168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).