methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate

C8H13F2NO3 — CID 130415000

IUPACmethyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(COC(F)F)CN1
InChIInChI=1S/C8H13F2NO3/c1-13-7(12)6-2-5(3-11-6)4-14-8(9)10/h5-6,8,11H,2-4H2,1H3/t5?,6-/m0/s1
InChIKeyITXDIKDXZDVGHT-GDVGLLTNSA-N
MW209.19 g/mol
LogP0.38
Rot. Bonds4

About methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate

methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 130415000) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
PubChem CID130415000
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Namemethyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(COC(F)F)CN1
InChIInChI=1S/C8H13F2NO3/c1-13-7(12)6-2-5(3-11-6)4-14-8(9)10/h5-6,8,11H,2-4H2,1H3/t5?,6-/m0/s1
InChIKeyITXDIKDXZDVGHT-GDVGLLTNSA-N
XLogP0.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate
CID 143708498
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-2-carboxylate
CID 68931973
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 174304979
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896
4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate
CID 154463093

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate (CID 130415000) is methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(COC(F)F)CN1.
What is the InChIKey of methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is ITXDIKDXZDVGHT-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-13-7(12)6-2-5(3-11-6)4-14-8(9)10/h5-6,8,11H,2-4H2,1H3/t5?,6-/m0/s1.
What are the key properties of methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate?
methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 209.19 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 130415000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).