3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid

C16H19F2NO3 — CID 122065991

IUPAC3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCC(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H19F2NO3/c1-10(16(21)22)15(20)19-6-4-11(5-7-19)8-12-2-3-13(17)14(18)9-12/h2-3,9-11H,4-8H2,1H3,(H,21,22)
InChIKeyHTGPXCVIEBFAHX-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.47
Rot. Bonds4

About 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid

3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 122065991) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
PubChem CID122065991
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCC(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H19F2NO3/c1-10(16(21)22)15(20)19-6-4-11(5-7-19)8-12-2-3-13(17)14(18)9-12/h2-3,9-11H,4-8H2,1H3,(H,21,22)
InChIKeyHTGPXCVIEBFAHX-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-hydroxyethanone
CID 122138939
[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 122139592
4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 67000077
trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166239722
(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95301170
4-(cyclobutylmethyl)-1,2-difluorobenzene
CID 58414524
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55424239
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 91661432
(2S)-2-methyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 92757331
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 84585639
4-[(6-fluoronaphthalen-2-yl)methyl]piperidine-1-carboxylic acid
CID 118164700
3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 122065502

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid (CID 122065991) is 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCC(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The InChIKey is HTGPXCVIEBFAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-10(16(21)22)15(20)19-6-4-11(5-7-19)8-12-2-3-13(17)14(18)9-12/h2-3,9-11H,4-8H2,1H3,(H,21,22).
What are the key properties of 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 311.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).