tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C12H20FNO4 — CID 46840516

IUPACtert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-12(2,3)18-11(16)14-7-8(13)5-9(14)6-10(15)17-4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyLSYZKCWPNDPQME-IUCAKERBSA-N
MW261.29 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 46840516) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID46840516
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Nametert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-12(2,3)18-11(16)14-7-8(13)5-9(14)6-10(15)17-4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyLSYZKCWPNDPQME-IUCAKERBSA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 46840516) is tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is COC(=O)C[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is LSYZKCWPNDPQME-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-12(2,3)18-11(16)14-7-8(13)5-9(14)6-10(15)17-4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 261.29 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 46840516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).