tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate

C17H22FNO4 — CID 67501340

IUPACtert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(=O)Oc1ccc(F)cc1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO4/c1-11(20)22-15-8-7-12(18)10-13(15)14-6-5-9-19(14)16(21)23-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3
InChIKeyGNCZEWWMLYFTSX-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 67501340) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID67501340
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(=O)Oc1ccc(F)cc1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO4/c1-11(20)22-15-8-7-12(18)10-13(15)14-6-5-9-19(14)16(21)23-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3
InChIKeyGNCZEWWMLYFTSX-UHFFFAOYSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate (CID 67501340) is tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate is CC(=O)Oc1ccc(F)cc1C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is GNCZEWWMLYFTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-11(20)22-15-8-7-12(18)10-13(15)14-6-5-9-19(14)16(21)23-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67501340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).