7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

C23H28F3NO7 — CID 11785060

IUPAC7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCOC(=O)[C@]12CC[C@H](C[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H28F3NO7/c1-20(2,3)34-19(30)27-15-11-12-21(27,17(28)31-4)16(13-15)33-18(29)22(32-5,23(24,25)26)14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+,21+,22-/m1/s1
InChIKeyFIFLRCBDDBJTFC-LYZACZEUSA-N
MW487.47 g/mol
LogP3.72
Rot. Bonds5

About 7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (PubChem CID 11785060) has the molecular formula C23H28F3NO7 and a molecular weight of 487.47 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
PubChem CID11785060
Molecular FormulaC23H28F3NO7
Molecular Weight487.47 g/mol
Exact Mass487.18
IUPAC Name7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCOC(=O)[C@]12CC[C@H](C[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H28F3NO7/c1-20(2,3)34-19(30)27-15-11-12-21(27,17(28)31-4)16(13-15)33-18(29)22(32-5,23(24,25)26)14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+,21+,22-/m1/s1
InChIKeyFIFLRCBDDBJTFC-LYZACZEUSA-N
XLogP3.72
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2S,7aS)-3-oxo-2-((2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-propionyloxy)-tetrahydro-pyrrolizine-7a-carboxylic acid methyl ester
CID 139185175
O7-benzyl O4-methyl 2,2-difluoro-7-azabicyclo[2.2.1]heptane-4,7-dicarboxylate
CID 117697534
ethyl (2S,4S,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 10097677
tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10342588
tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate
CID 10348910
[(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10387452
[(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10414361
ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 10436205
[(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10454853
methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate
CID 10508919
7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 10593929
methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate
CID 10628500

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (CID 11785060) is 7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is COC(=O)[C@]12CC[C@H](C[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The InChIKey is FIFLRCBDDBJTFC-LYZACZEUSA-N. The full InChI is InChI=1S/C23H28F3NO7/c1-20(2,3)34-19(30)27-15-11-12-21(27,17(28)31-4)16(13-15)33-18(29)22(32-5,23(24,25)26)14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+,21+,22-/m1/s1.
What are the key properties of 7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate has a molecular weight of 487.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is sourced from PubChem (CID 11785060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).