tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

C17H24FNO3 — CID 162381878

IUPACtert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1CF
InChIInChI=1S/C17H24FNO3/c1-17(2,3)22-16(20)19-11-15(9-14(19)10-18)21-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyMXYKOBCWRMOJLX-LSDHHAIUSA-N
MW309.38 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 162381878) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID162381878
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1CF
InChIInChI=1S/C17H24FNO3/c1-17(2,3)22-16(20)19-11-15(9-14(19)10-18)21-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyMXYKOBCWRMOJLX-LSDHHAIUSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (CID 162381878) is tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1CF.
What is the InChIKey of tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is MXYKOBCWRMOJLX-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-17(2,3)22-16(20)19-11-15(9-14(19)10-18)21-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 162381878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).