methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate

C8H13F2NO3 — CID 59436469

IUPACmethyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OCC(F)F)CN1
InChIInChI=1S/C8H13F2NO3/c1-13-8(12)6-2-5(3-11-6)14-4-7(9)10/h5-7,11H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyWASTZPQHNGMZPD-WDSKDSINSA-N
MW209.19 g/mol
LogP0.17
Rot. Bonds4

About methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate (PubChem CID 59436469) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate
PubChem CID59436469
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Namemethyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OCC(F)F)CN1
InChIInChI=1S/C8H13F2NO3/c1-13-8(12)6-2-5(3-11-6)14-4-7(9)10/h5-7,11H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyWASTZPQHNGMZPD-WDSKDSINSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-butan-2-yloxypyrrolidine-2-carboxylic acid
CID 54582775
(4R)-4-(1,1-Dimethylethoxy)-L-proline
CID 7408289
(2S,4R)-4-methoxypyrrolidine-2-carboxylic acid
CID 12849451
(2S,4S)-4-methoxypyrrolidine-2-carboxylic acid
CID 12849452
methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 45082563
L-Proline, 4-ethoxy-, trans-
CID 45115929
(2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate
CID 14704645
Ethyl 3,3-difluoropyrrolidine-2-carboxylate hydrochloride
CID 137698821
Ethyl trans-4-hydroxy-L-prolinate hydrochloride
CID 12709304
Ethyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
CID 12709308
Methyl 4-methoxypyrrolidine-2-carboxylate hydrochloride
CID 20445923
methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate hydrochloride
CID 55254182

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate (CID 59436469) is methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OCC(F)F)CN1.
What is the InChIKey of methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate?
The InChIKey is WASTZPQHNGMZPD-WDSKDSINSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-13-8(12)6-2-5(3-11-6)14-4-7(9)10/h5-7,11H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate has a molecular weight of 209.19 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59436469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).