tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate

C16H28FNO3 — CID 178087177

IUPACtert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1[C@](C)(F)C1CCOCC1
InChIInChI=1S/C16H28FNO3/c1-15(2,3)21-14(19)18-9-5-6-13(18)16(4,17)12-7-10-20-11-8-12/h12-13H,5-11H2,1-4H3/t13-,16-/m1/s1
InChIKeySRXLFIFUACOIGK-CZUORRHYSA-N
MW301.40 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 178087177) has the molecular formula C16H28FNO3 and a molecular weight of 301.40 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID178087177
Molecular FormulaC16H28FNO3
Molecular Weight301.40 g/mol
Exact Mass301.21
IUPAC Nametert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1[C@](C)(F)C1CCOCC1
InChIInChI=1S/C16H28FNO3/c1-15(2,3)21-14(19)18-9-5-6-13(18)16(4,17)12-7-10-20-11-8-12/h12-13H,5-11H2,1-4H3/t13-,16-/m1/s1
InChIKeySRXLFIFUACOIGK-CZUORRHYSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70228632
tert-butyl (2S)-2-[cyclohexyl(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 70228634
tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70228636
tert-butyl (2R)-2-[1-fluoro-2-hydroxy-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate
CID 178086367
tert-butyl (2R)-2-(oxan-4-yl)pyrrolidine-1-carboxylate
CID 102097889
tert-butyl (2S)-2-(oxan-4-yl)pyrrolidine-1-carboxylate
CID 131226802
tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate
CID 162413842
Tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68908535
Tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
tert-butyl (1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 117610677
tert-butyl (1R,5S)-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 117610806
tert-butyl (2S,5R)-2-(cyclohexylmethoxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 141926295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate (CID 178087177) is tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1[C@](C)(F)C1CCOCC1.
What is the InChIKey of tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is SRXLFIFUACOIGK-CZUORRHYSA-N. The full InChI is InChI=1S/C16H28FNO3/c1-15(2,3)21-14(19)18-9-5-6-13(18)16(4,17)12-7-10-20-11-8-12/h12-13H,5-11H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 301.40 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178087177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).