(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid

C15H19F2NO3 — CID 99952667

IUPAC(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(CN2CCC(F)(F)CC2)cc1)C(=O)O
InChIInChI=1S/C15H19F2NO3/c1-11(14(19)20)21-13-4-2-12(3-5-13)10-18-8-6-15(16,17)7-9-18/h2-5,11H,6-10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyRUIHUSKMTIWSTD-LLVKDONJSA-N
MW299.32 g/mol
LogP2.77
Rot. Bonds5

About (2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid

(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid (PubChem CID 99952667) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is (2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid
PubChem CID99952667
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(CN2CCC(F)(F)CC2)cc1)C(=O)O
InChIInChI=1S/C15H19F2NO3/c1-11(14(19)20)21-13-4-2-12(3-5-13)10-18-8-6-15(16,17)7-9-18/h2-5,11H,6-10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyRUIHUSKMTIWSTD-LLVKDONJSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid
CID 175501708
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid
CID 138056048
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
1-[(4-chlorophenyl)methyl]-4,4-difluoropiperidine
CID 165493052
1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
CID 170978699
(2S)-2-(4-fluorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31591923
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
2-(4-fluorophenoxy)propanoic acid
CID 3872140
4-[(4,4-difluoropiperidin-1-yl)methyl]-N-methylaniline
CID 116991205
(4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97195252
(2S)-2-phenoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31592208

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid (CID 99952667) is (2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid is C[C@@H](Oc1ccc(CN2CCC(F)(F)CC2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid?
The InChIKey is RUIHUSKMTIWSTD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-11(14(19)20)21-13-4-2-12(3-5-13)10-18-8-6-15(16,17)7-9-18/h2-5,11H,6-10H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid?
(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid has a molecular weight of 299.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 99952667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).