ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate

C7H12FNO2 — CID 45082398

IUPACethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C7H12FNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h5-6,9H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyYRDIYVDGPRPFPX-WDSKDSINSA-N
MW161.18 g/mol
LogP0.25
Rot. Bonds2

About ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate

ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate (PubChem CID 45082398) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate
PubChem CID45082398
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Nameethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C7H12FNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h5-6,9H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyYRDIYVDGPRPFPX-WDSKDSINSA-N
XLogP0.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate (CID 45082398) is ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](F)CN1.
What is the InChIKey of ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is YRDIYVDGPRPFPX-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h5-6,9H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate?
ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 161.18 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 45082398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).