tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C14H24FNO4 — CID 53356198

IUPACtert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)F)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24FNO4/c1-9(12(15)17)11(19-5)10-7-6-8-16(10)13(18)20-14(2,3)4/h9-11H,6-8H2,1-5H3/t9-,10+,11-/m1/s1
InChIKeyDRRJVSLFSXLEJU-OUAUKWLOSA-N
MW289.35 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 53356198) has the molecular formula C14H24FNO4 and a molecular weight of 289.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID53356198
Molecular FormulaC14H24FNO4
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)F)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24FNO4/c1-9(12(15)17)11(19-5)10-7-6-8-16(10)13(18)20-14(2,3)4/h9-11H,6-8H2,1-5H3/t9-,10+,11-/m1/s1
InChIKeyDRRJVSLFSXLEJU-OUAUKWLOSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 53356198) is tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)F)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is DRRJVSLFSXLEJU-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H24FNO4/c1-9(12(15)17)11(19-5)10-7-6-8-16(10)13(18)20-14(2,3)4/h9-11H,6-8H2,1-5H3/t9-,10+,11-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53356198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).