[(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C28H35FN2O8 — CID 135199315

About [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 135199315) has the molecular formula C28H35FN2O8 and a molecular weight of 546.59 g/mol. Its IUPAC name is [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 135199315
• Molecular Formula: C28H35FN2O8
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.24
• IUPAC Name: [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1cc(F)ccc1[C@@H](C1CCCC1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OCOC(C)=O
• InChI: InChI=1S/C28H35FN2O8/c1-16(31-27(33)25-26(38-15-37-18(3)32)22(35-4)12-13-30-25)28(34)39-17(2)24(19-8-6-7-9-19)21-11-10-20(29)14-23(21)36-5/h10-14,16-17,19,24H,6-9,15H2,1-5H3,(H,31,33)/t16-,17-,24+/m0/s1
• InChIKey: FLBPQXHTGUBMEE-WOGXIUBCSA-N
• XLogP: 4.16
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 135199315) is [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1cc(F)ccc1[C@@H](C1CCCC1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OCOC(C)=O.

What is the InChIKey of [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is FLBPQXHTGUBMEE-WOGXIUBCSA-N. The full InChI is InChI=1S/C28H35FN2O8/c1-16(31-27(33)25-26(38-15-37-18(3)32)22(35-4)12-13-30-25)28(34)39-17(2)24(19-8-6-7-9-19)21-11-10-20(29)14-23(21)36-5/h10-14,16-17,19,24H,6-9,15H2,1-5H3,(H,31,33)/t16-,17-,24+/m0/s1.

What are the key properties of [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 546.59 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 135199315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).