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

C13H22F2N2O3 — CID 118295084

IUPAC4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(O)[C@H]1CC(F)(F)CN1C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H22F2N2O3/c1-12(2,20)10-7-13(14,15)8-17(10)9-3-5-16(6-4-9)11(18)19/h9-10,20H,3-8H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyJZBCRXIMBFQEFW-SNVBAGLBSA-N
MW292.33 g/mol
LogP1.61
Rot. Bonds2

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

4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118295084) has the molecular formula C13H22F2N2O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
PubChem CID118295084
Molecular FormulaC13H22F2N2O3
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC Name4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(O)[C@H]1CC(F)(F)CN1C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H22F2N2O3/c1-12(2,20)10-7-13(14,15)8-17(10)9-3-5-16(6-4-9)11(18)19/h9-10,20H,3-8H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyJZBCRXIMBFQEFW-SNVBAGLBSA-N
XLogP1.61
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid (CID 118295084) is 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid is CC(C)(O)[C@H]1CC(F)(F)CN1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is JZBCRXIMBFQEFW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22F2N2O3/c1-12(2,20)10-7-13(14,15)8-17(10)9-3-5-16(6-4-9)11(18)19/h9-10,20H,3-8H2,1-2H3,(H,18,19)/t10-/m1/s1.
What are the key properties of 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118295084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).