tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate

C14H24FNO4 — CID 21071343

IUPACtert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCCC=O
InChIInChI=1S/C14H24FNO4/c1-14(2,3)20-13(18)16-9-11(15)8-12(16)10-19-7-5-4-6-17/h6,11-12H,4-5,7-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyUZWNLOWWFZGELQ-RYUDHWBXSA-N
MW289.35 g/mol
LogP2.33
Rot. Bonds6

About tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 21071343) has the molecular formula C14H24FNO4 and a molecular weight of 289.35 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate
PubChem CID21071343
Molecular FormulaC14H24FNO4
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCCC=O
InChIInChI=1S/C14H24FNO4/c1-14(2,3)20-13(18)16-9-11(15)8-12(16)10-19-7-5-4-6-17/h6,11-12H,4-5,7-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyUZWNLOWWFZGELQ-RYUDHWBXSA-N
XLogP2.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate (CID 21071343) is tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCCC=O.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is UZWNLOWWFZGELQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H24FNO4/c1-14(2,3)20-13(18)16-9-11(15)8-12(16)10-19-7-5-4-6-17/h6,11-12H,4-5,7-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 21071343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).