4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid

C12H20F2N2O3 — CID 118294956

IUPAC4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESCOC[C@H]1CC(F)(F)CN1C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H20F2N2O3/c1-19-7-10-6-12(13,14)8-16(10)9-2-4-15(5-3-9)11(17)18/h9-10H,2-8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyLRQIYBZBEDUQLI-SNVBAGLBSA-N
MW278.30 g/mol
LogP1.48
Rot. Bonds3

About 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid

4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118294956) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
PubChem CID118294956
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESCOC[C@H]1CC(F)(F)CN1C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H20F2N2O3/c1-19-7-10-6-12(13,14)8-16(10)9-2-4-15(5-3-9)11(17)18/h9-10H,2-8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyLRQIYBZBEDUQLI-SNVBAGLBSA-N
XLogP1.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-Methoxyethyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid
CID 69372383
2-(Difluoromethoxymethyl)pyrrolidine-1-carboxylic acid
CID 69671847
tert-butyl 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 118294836
4-[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118295019
4-(4,4-Difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid
CID 118295021
tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 118303198
4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-1-methylpiperidine
CID 118303310
Ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123245316
Tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 123440624
ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 126555488
Tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 126557141
tert-butyl 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 126557144

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid (CID 118294956) is 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid is COC[C@H]1CC(F)(F)CN1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is LRQIYBZBEDUQLI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c1-19-7-10-6-12(13,14)8-16(10)9-2-4-15(5-3-9)11(17)18/h9-10H,2-8H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118294956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).