tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate

C9H16FNO2 — CID 57217836

IUPACtert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(F)CN1
InChIInChI=1S/C9H16FNO2/c1-9(2,3)13-8(12)7-4-6(10)5-11-7/h6-7,11H,4-5H2,1-3H3/t6?,7-/m0/s1
InChIKeyJMORIDAQGDQESW-MLWJPKLSSA-N
MW189.23 g/mol
LogP1.03
Rot. Bonds1

About tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate

tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate (PubChem CID 57217836) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate
PubChem CID57217836
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Nametert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(F)CN1
InChIInChI=1S/C9H16FNO2/c1-9(2,3)13-8(12)7-4-6(10)5-11-7/h6-7,11H,4-5H2,1-3H3/t6?,7-/m0/s1
InChIKeyJMORIDAQGDQESW-MLWJPKLSSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate (CID 57217836) is tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC(F)CN1.
What is the InChIKey of tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is JMORIDAQGDQESW-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-9(2,3)13-8(12)7-4-6(10)5-11-7/h6-7,11H,4-5H2,1-3H3/t6?,7-/m0/s1.
What are the key properties of tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate?
tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 189.23 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 57217836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).