tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate

C13H22FNO4 — CID 134339430

IUPACtert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C(F)C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO4/c1-13(2,3)19-12(17)15-7-5-6-9(15)8-10(14)11(16)18-4/h9-10H,5-8H2,1-4H3/t9-,10?/m0/s1
InChIKeySKLAEYWMEWGLQI-RGURZIINSA-N
MW275.32 g/mol
LogP2.29
Rot. Bonds3

About tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 134339430) has the molecular formula C13H22FNO4 and a molecular weight of 275.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
PubChem CID134339430
Molecular FormulaC13H22FNO4
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Nametert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C(F)C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO4/c1-13(2,3)19-12(17)15-7-5-6-9(15)8-10(14)11(16)18-4/h9-10H,5-8H2,1-4H3/t9-,10?/m0/s1
InChIKeySKLAEYWMEWGLQI-RGURZIINSA-N
XLogP2.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate (CID 134339430) is tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate is COC(=O)C(F)C[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The InChIKey is SKLAEYWMEWGLQI-RGURZIINSA-N. The full InChI is InChI=1S/C13H22FNO4/c1-13(2,3)19-12(17)15-7-5-6-9(15)8-10(14)11(16)18-4/h9-10H,5-8H2,1-4H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134339430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).