tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate

C10H19FN2O2 — CID 56698916

IUPACtert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CN
InChIInChI=1S/C10H19FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4-6,12H2,1-3H3/t7-,8-/m0/s1
InChIKeyDADYKTRZKFJROI-YUMQZZPRSA-N
MW218.27 g/mol
LogP1.29
Rot. Bonds1

About tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 56698916) has the molecular formula C10H19FN2O2 and a molecular weight of 218.27 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID56698916
Molecular FormulaC10H19FN2O2
Molecular Weight218.27 g/mol
Exact Mass218.14
IUPAC Nametert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CN
InChIInChI=1S/C10H19FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4-6,12H2,1-3H3/t7-,8-/m0/s1
InChIKeyDADYKTRZKFJROI-YUMQZZPRSA-N
XLogP1.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate (CID 56698916) is tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CN.
What is the InChIKey of tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is DADYKTRZKFJROI-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H19FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4-6,12H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 56698916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).