[(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C27H32FNO7 — CID 158470473

About [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 158470473) has the molecular formula C27H32FNO7 and a molecular weight of 501.55 g/mol. Its IUPAC name is [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
• PubChem CID: 158470473
• Molecular Formula: C27H32FNO7
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
• SMILES: COc1cc(F)ccc1[C@@H](C1CCC1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OC(C)=O
• InChI: InChI=1S/C27H32FNO7/c1-15(13-21(31)25-26(36-17(3)30)22(33-4)11-12-29-25)27(32)35-16(2)24(18-7-6-8-18)20-10-9-19(28)14-23(20)34-5/h9-12,14-16,18,24H,6-8,13H2,1-5H3/t15-,16+,24-/m1/s1
• InChIKey: HGHBGHIUTRBRQF-JRLRZGBRSA-N
• XLogP: 4.89
• TPSA: 101.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The IUPAC name of [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 158470473) is [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The canonical SMILES for [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1cc(F)ccc1[C@@H](C1CCC1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OC(C)=O.

What is the InChIKey of [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The InChIKey is HGHBGHIUTRBRQF-JRLRZGBRSA-N. The full InChI is InChI=1S/C27H32FNO7/c1-15(13-21(31)25-26(36-17(3)30)22(33-4)11-12-29-25)27(32)35-16(2)24(18-7-6-8-18)20-10-9-19(28)14-23(20)34-5/h9-12,14-16,18,24H,6-8,13H2,1-5H3/t15-,16+,24-/m1/s1.

What are the key properties of [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

[(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 501.55 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158470473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).