methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate

C8H12FNO3 — CID 14428633

IUPACmethyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)CN1C(C)=O
InChIInChI=1S/C8H12FNO3/c1-5(11)10-4-6(9)3-7(10)8(12)13-2/h6-7H,3-4H2,1-2H3/t6?,7-/m0/s1
InChIKeyBXRSMFDFBKOABC-MLWJPKLSSA-N
MW189.19 g/mol
LogP0.12
Rot. Bonds1

About methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate

methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate (PubChem CID 14428633) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
PubChem CID14428633
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Namemethyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)CN1C(C)=O
InChIInChI=1S/C8H12FNO3/c1-5(11)10-4-6(9)3-7(10)8(12)13-2/h6-7H,3-4H2,1-2H3/t6?,7-/m0/s1
InChIKeyBXRSMFDFBKOABC-MLWJPKLSSA-N
XLogP0.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate (CID 14428633) is methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)CN1C(C)=O.
What is the InChIKey of methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is BXRSMFDFBKOABC-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H12FNO3/c1-5(11)10-4-6(9)3-7(10)8(12)13-2/h6-7H,3-4H2,1-2H3/t6?,7-/m0/s1.
What are the key properties of methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate?
methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 189.19 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 14428633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).