tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate

C16H21FN2O4 — CID 168653123

IUPACtert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(F)cccc2NC=O)C1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(21)19-8-7-11(9-19)22-14-12(17)5-4-6-13(14)18-10-20/h4-6,10-11H,7-9H2,1-3H3,(H,18,20)
InChIKeyDCHQVBYIJHNCHC-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate

tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate (PubChem CID 168653123) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate
PubChem CID168653123
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(F)cccc2NC=O)C1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(21)19-8-7-11(9-19)22-14-12(17)5-4-6-13(14)18-10-20/h4-6,10-11H,7-9H2,1-3H3,(H,18,20)
InChIKeyDCHQVBYIJHNCHC-UHFFFAOYSA-N
XLogP2.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate (CID 168653123) is tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2c(F)cccc2NC=O)C1.
What is the InChIKey of tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is DCHQVBYIJHNCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-16(2,3)23-15(21)19-8-7-11(9-19)22-14-12(17)5-4-6-13(14)18-10-20/h4-6,10-11H,7-9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 324.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168653123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).