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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Related Compounds

tert-butyl 3-[2-fluoro-6-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608750
tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate
CID 168650905
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
CID 168652361
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169339778
tert-butyl 4-[2-fluoro-6-(furan-2-yl)phenoxy]piperidine-1-carboxylate
CID 168526981
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenoxy]pyrrolidine-1-carboxylate
CID 168539085
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608751

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).