tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate

C11H19F2NO3 — CID 90273938

IUPACtert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CC(F)F)[C@H](O)C1
InChIInChI=1S/C11H19F2NO3/c1-11(2,3)17-10(16)14-5-7(4-9(12)13)8(15)6-14/h7-9,15H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyAODOVDNEYVWCML-HTQZYQBOSA-N
MW251.27 g/mol
LogP1.87
Rot. Bonds2

About tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 90273938) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID90273938
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CC(F)F)[C@H](O)C1
InChIInChI=1S/C11H19F2NO3/c1-11(2,3)17-10(16)14-5-7(4-9(12)13)8(15)6-14/h7-9,15H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyAODOVDNEYVWCML-HTQZYQBOSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate (CID 90273938) is tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CC(F)F)[C@H](O)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is AODOVDNEYVWCML-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-11(2,3)17-10(16)14-5-7(4-9(12)13)8(15)6-14/h7-9,15H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90273938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).