(2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol

C9H19FN2S — CID 147999648

IUPAC(2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol
SMILESCC(C)(C)N1C[C@H](F)[C@@H](CN)[C@H]1S
InChIInChI=1S/C9H19FN2S/c1-9(2,3)12-5-7(10)6(4-11)8(12)13/h6-8,13H,4-5,11H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeyIWRNKTWAWPVVCG-GJMOJQLCSA-N
MW206.33 g/mol
LogP1.27
Rot. Bonds1

About (2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol

(2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol (PubChem CID 147999648) has the molecular formula C9H19FN2S and a molecular weight of 206.33 g/mol. Its IUPAC name is (2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol.

Molecular Properties

Compound Name(2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol
PubChem CID147999648
Molecular FormulaC9H19FN2S
Molecular Weight206.33 g/mol
Exact Mass206.13
IUPAC Name(2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol
SMILESCC(C)(C)N1C[C@H](F)[C@@H](CN)[C@H]1S
InChIInChI=1S/C9H19FN2S/c1-9(2,3)12-5-7(10)6(4-11)8(12)13/h6-8,13H,4-5,11H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeyIWRNKTWAWPVVCG-GJMOJQLCSA-N
XLogP1.27
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol?
The IUPAC name of (2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol (CID 147999648) is (2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol.
What is the SMILES notation for (2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol?
The canonical SMILES for (2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol is CC(C)(C)N1C[C@H](F)[C@@H](CN)[C@H]1S.
What is the InChIKey of (2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol?
The InChIKey is IWRNKTWAWPVVCG-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H19FN2S/c1-9(2,3)12-5-7(10)6(4-11)8(12)13/h6-8,13H,4-5,11H2,1-3H3/t6-,7+,8-/m1/s1.
What are the key properties of (2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol?
(2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol has a molecular weight of 206.33 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-(aminomethyl)-1-tert-butyl-4-fluoropyrrolidine-2-thiol is sourced from PubChem (CID 147999648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).