methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate

C9H13F2NO3 — CID 67126796

IUPACmethyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C1COC1
InChIInChI=1S/C9H13F2NO3/c1-14-8(13)7-2-9(10,11)5-12(7)6-3-15-4-6/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeyNNJBYDASGUACNH-ZETCQYMHSA-N
MW221.20 g/mol
LogP0.27
Rot. Bonds2

About methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate

methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate (PubChem CID 67126796) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate
PubChem CID67126796
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Namemethyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C1COC1
InChIInChI=1S/C9H13F2NO3/c1-14-8(13)7-2-9(10,11)5-12(7)6-3-15-4-6/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeyNNJBYDASGUACNH-ZETCQYMHSA-N
XLogP0.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate (CID 67126796) is methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1C1COC1.
What is the InChIKey of methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is NNJBYDASGUACNH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-14-8(13)7-2-9(10,11)5-12(7)6-3-15-4-6/h6-7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate?
methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 221.20 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67126796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).