methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate

C21H24F6NO4P — CID 10436027

About methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate

methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate (PubChem CID 10436027) has the molecular formula C21H24F6NO4P and a molecular weight of 499.39 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
• PubChem CID: 10436027
• Molecular Formula: C21H24F6NO4P
• Molecular Weight: 499.39 g/mol
• Exact Mass: 499.13
• IUPAC Name: methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
• SMILES: COC(=O)C[P@]1(=O)O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H24F6NO4P/c1-18(2)14-5-6-19(18,3)17-16(14)28(33(30,32-17)10-15(29)31-4)13-8-11(20(22,23)24)7-12(9-13)21(25,26)27/h7-9,14,16-17H,5-6,10H2,1-4H3/t14-,16+,17+,19+,33+/m1/s1
• InChIKey: ULOZRAAEDPZVES-PZLYNMPNSA-N
• XLogP: 6.12
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.39
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate?

The IUPAC name of methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate (CID 10436027) is methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate?

The canonical SMILES for methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate is COC(=O)C[P@]1(=O)O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate?

The InChIKey is ULOZRAAEDPZVES-PZLYNMPNSA-N. The full InChI is InChI=1S/C21H24F6NO4P/c1-18(2)14-5-6-19(18,3)17-16(14)28(33(30,32-17)10-15(29)31-4)13-8-11(20(22,23)24)7-12(9-13)21(25,26)27/h7-9,14,16-17H,5-6,10H2,1-4H3/t14-,16+,17+,19+,33+/m1/s1.

What are the key properties of methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate?

methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate has a molecular weight of 499.39 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate is sourced from PubChem (CID 10436027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).