tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate

C9H17FN2O2 — CID 53394780

IUPACtert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)C(F)C1
InChIInChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3
InChIKeyDXQXHFOCKKIWJL-UHFFFAOYSA-N
MW204.24 g/mol
LogP0.90
Rot. Bonds

About tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate (PubChem CID 53394780) has the molecular formula C9H17FN2O2 and a molecular weight of 204.24 g/mol. Its IUPAC name is tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate
PubChem CID53394780
Molecular FormulaC9H17FN2O2
Molecular Weight204.24 g/mol
Exact Mass204.13
IUPAC Nametert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)C(F)C1
InChIInChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3
InChIKeyDXQXHFOCKKIWJL-UHFFFAOYSA-N
XLogP0.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate (CID 53394780) is tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N)C(F)C1.
What is the InChIKey of tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is DXQXHFOCKKIWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3.
What are the key properties of tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 204.24 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 53394780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).