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

C12H20F2N2O3 — CID 174931001

IUPAC4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESCC(O)[C@H]1CC(F)(F)CN1C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H20F2N2O3/c1-8(17)10-6-12(13,14)7-16(10)9-2-4-15(5-3-9)11(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)/t8?,10-/m1/s1
InChIKeyCAJQXJMZSFFDOK-LHIURRSHSA-N
MW278.30 g/mol
LogP1.22
Rot. Bonds2

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

4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 174931001) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
PubChem CID174931001
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESCC(O)[C@H]1CC(F)(F)CN1C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H20F2N2O3/c1-8(17)10-6-12(13,14)7-16(10)9-2-4-15(5-3-9)11(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)/t8?,10-/m1/s1
InChIKeyCAJQXJMZSFFDOK-LHIURRSHSA-N
XLogP1.22
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-tert-butyl 2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 57728196
tert-Butyl 2-((S)-2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 71607340
tert-butyl (2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 86334924
tert-butyl (2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 86334933
tert-Butyl (R)-2-((R)-2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 97114123
tert-butyl (2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 97114129
Tert-butyl 4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537967
tert-butyl 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 118294836
4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118294956
(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylic acid
CID 118295004
4,4-Difluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylic acid
CID 118295017
4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118295084

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid (CID 174931001) is 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid is CC(O)[C@H]1CC(F)(F)CN1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is CAJQXJMZSFFDOK-LHIURRSHSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c1-8(17)10-6-12(13,14)7-16(10)9-2-4-15(5-3-9)11(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)/t8?,10-/m1/s1.
What are the key properties of 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid?
4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 1.22, 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-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174931001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).