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

C21H26F3NO5 — CID 10342588

IUPACtert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCO[C@@](C(=O)O[C@H]1C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H26F3NO5/c1-19(2,3)30-18(27)25-14-10-11-15(25)16(12-14)29-17(26)20(28-4,21(22,23)24)13-8-6-5-7-9-13/h5-9,14-16H,10-12H2,1-4H3/t14-,15+,16-,20+/m0/s1
InChIKeyIBAPUWRJPRGLCD-KSVNGYGVSA-N
MW429.44 g/mol
LogP4.17
Rot. Bonds4

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

tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 10342588) has the molecular formula C21H26F3NO5 and a molecular weight of 429.44 g/mol. Its IUPAC name is tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID10342588
Molecular FormulaC21H26F3NO5
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC Nametert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCO[C@@](C(=O)O[C@H]1C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H26F3NO5/c1-19(2,3)30-18(27)25-14-10-11-15(25)16(12-14)29-17(26)20(28-4,21(22,23)24)13-8-6-5-7-9-13/h5-9,14-16H,10-12H2,1-4H3/t14-,15+,16-,20+/m0/s1
InChIKeyIBAPUWRJPRGLCD-KSVNGYGVSA-N
XLogP4.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of 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) is tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is CO[C@@](C(=O)O[C@H]1C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is IBAPUWRJPRGLCD-KSVNGYGVSA-N. The full InChI is InChI=1S/C21H26F3NO5/c1-19(2,3)30-18(27)25-14-10-11-15(25)16(12-14)29-17(26)20(28-4,21(22,23)24)13-8-6-5-7-9-13/h5-9,14-16H,10-12H2,1-4H3/t14-,15+,16-,20+/m0/s1.
What are the key properties of tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 10342588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).