methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate

C25H30FNO4 — CID 118301846

About methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate

methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate (PubChem CID 118301846) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
• PubChem CID: 118301846
• Molecular Formula: C25H30FNO4
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.22
• IUPAC Name: methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
• SMILES: COC(=O)[C@@H](C)C(c1cccc(OCC2CC(c3cc(OC)ncc3F)C2)c1)C1CC1
• InChI: InChI=1S/C25H30FNO4/c1-15(25(28)30-3)24(17-7-8-17)18-5-4-6-20(11-18)31-14-16-9-19(10-16)21-12-23(29-2)27-13-22(21)26/h4-6,11-13,15-17,19,24H,7-10,14H2,1-3H3/t15-,16?,19?,24?/m0/s1
• InChIKey: SJTXMQBXDIMYQM-DIXCMASTSA-N
• XLogP: 5.10
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate?

The IUPAC name of methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate (CID 118301846) is methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate.

What is the SMILES notation for methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate?

The canonical SMILES for methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate is COC(=O)[C@@H](C)C(c1cccc(OCC2CC(c3cc(OC)ncc3F)C2)c1)C1CC1.

What is the InChIKey of methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate?

The InChIKey is SJTXMQBXDIMYQM-DIXCMASTSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-15(25(28)30-3)24(17-7-8-17)18-5-4-6-20(11-18)31-14-16-9-19(10-16)21-12-23(29-2)27-13-22(21)26/h4-6,11-13,15-17,19,24H,7-10,14H2,1-3H3/t15-,16?,19?,24?/m0/s1.

What are the key properties of methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate?

methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate has a molecular weight of 427.52 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 118301846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).