methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate

C6H7F2NO3 — CID 11332815

IUPACmethyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)C(=O)N1
InChIInChI=1S/C6H7F2NO3/c1-12-4(10)3-2-6(7,8)5(11)9-3/h3H,2H2,1H3,(H,9,11)/t3-/m0/s1
InChIKeyZLFJHCXQQPPTPF-VKHMYHEASA-N
MW179.12 g/mol
LogP-0.32
Rot. Bonds1

About methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate

methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate (PubChem CID 11332815) has the molecular formula C6H7F2NO3 and a molecular weight of 179.12 g/mol. Its IUPAC name is methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate
PubChem CID11332815
Molecular FormulaC6H7F2NO3
Molecular Weight179.12 g/mol
Exact Mass179.04
IUPAC Namemethyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)C(=O)N1
InChIInChI=1S/C6H7F2NO3/c1-12-4(10)3-2-6(7,8)5(11)9-3/h3H,2H2,1H3,(H,9,11)/t3-/m0/s1
InChIKeyZLFJHCXQQPPTPF-VKHMYHEASA-N
XLogP-0.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.12
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate (CID 11332815) is methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)C(=O)N1.
What is the InChIKey of methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ZLFJHCXQQPPTPF-VKHMYHEASA-N. The full InChI is InChI=1S/C6H7F2NO3/c1-12-4(10)3-2-6(7,8)5(11)9-3/h3H,2H2,1H3,(H,9,11)/t3-/m0/s1.
What are the key properties of methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate has a molecular weight of 179.12 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11332815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).