methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate

C29H41FN4O6 — CID 89009428

About methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate

methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate (PubChem CID 89009428) has the molecular formula C29H41FN4O6 and a molecular weight of 560.67 g/mol. Its IUPAC name is methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate
• PubChem CID: 89009428
• Molecular Formula: C29H41FN4O6
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.30
• IUPAC Name: methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate
• SMILES: C=C(C)OC(=O)N[C@H](C(=O)OC)[C@@H](C)c1ccc(OCC[C@@H](C)C2CCN(c3nc(C(C)C)no3)CC2)cc1F
• InChI: InChI=1S/C29H41FN4O6/c1-17(2)26-32-28(40-33-26)34-13-10-21(11-14-34)19(5)12-15-38-22-8-9-23(24(30)16-22)20(6)25(27(35)37-7)31-29(36)39-18(3)4/h8-9,16-17,19-21,25H,3,10-15H2,1-2,4-7H3,(H,31,36)/t19-,20+,25+/m1/s1
• InChIKey: PHAFJUWAEHXIOS-RNHFSVANSA-N
• XLogP: 5.56
• TPSA: 116.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate?

The IUPAC name of methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate (CID 89009428) is methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate.

What is the SMILES notation for methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate?

The canonical SMILES for methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate is C=C(C)OC(=O)N[C@H](C(=O)OC)[C@@H](C)c1ccc(OCC[C@@H](C)C2CCN(c3nc(C(C)C)no3)CC2)cc1F.

What is the InChIKey of methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate?

The InChIKey is PHAFJUWAEHXIOS-RNHFSVANSA-N. The full InChI is InChI=1S/C29H41FN4O6/c1-17(2)26-32-28(40-33-26)34-13-10-21(11-14-34)19(5)12-15-38-22-8-9-23(24(30)16-22)20(6)25(27(35)37-7)31-29(36)39-18(3)4/h8-9,16-17,19-21,25H,3,10-15H2,1-2,4-7H3,(H,31,36)/t19-,20+,25+/m1/s1.

What are the key properties of methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate?

methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate has a molecular weight of 560.67 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate is sourced from PubChem (CID 89009428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).