tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate

C13H24FNO4 — CID 67406438

IUPACtert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCCO
InChIInChI=1S/C13H24FNO4/c1-13(2,3)19-12(17)15-8-10(14)7-11(15)9-18-6-4-5-16/h10-11,16H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyQPQALFWOXFDYCR-QWRGUYRKSA-N
MW277.34 g/mol
LogP1.73
Rot. Bonds5

About tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 67406438) has the molecular formula C13H24FNO4 and a molecular weight of 277.34 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
PubChem CID67406438
Molecular FormulaC13H24FNO4
Molecular Weight277.34 g/mol
Exact Mass277.17
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCCO
InChIInChI=1S/C13H24FNO4/c1-13(2,3)19-12(17)15-8-10(14)7-11(15)9-18-6-4-5-16/h10-11,16H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyQPQALFWOXFDYCR-QWRGUYRKSA-N
XLogP1.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate (CID 67406438) is tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCCO.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is QPQALFWOXFDYCR-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H24FNO4/c1-13(2,3)19-12(17)15-8-10(14)7-11(15)9-18-6-4-5-16/h10-11,16H,4-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 277.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-(3-hydroxypropoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67406438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).