1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid

C17H22F2N2O3 — CID 119906682

IUPAC1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)CN1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22F2N2O3/c1-11(13-3-4-14(18)15(19)9-13)20(2)16(22)10-21-7-5-12(6-8-21)17(23)24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyGILOKQLBYJXBBV-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.28
Rot. Bonds5

About 1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid

1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 119906682) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
PubChem CID119906682
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)CN1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22F2N2O3/c1-11(13-3-4-14(18)15(19)9-13)20(2)16(22)10-21-7-5-12(6-8-21)17(23)24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyGILOKQLBYJXBBV-UHFFFAOYSA-N
XLogP2.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903870
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903869
N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 78898037
2-(4-aminopiperidin-1-yl)-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide
CID 79323070
N-butyl-1-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 78900799
(2S)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689638
(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689630
2-[cyclopropyl(ethyl)amino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
CID 78897751
1-[2-[methyl-[(1S)-1-pyridin-4-ylethyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 97117053
N-[(1S)-1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-piperidin-1-ylacetamide
CID 92968552
2-[4-[1-(3,4-difluorophenyl)ethylcarbamoylamino]piperidin-1-yl]-N,N-dimethylacetamide
CID 136524638
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 134041775

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid (CID 119906682) is 1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid is CC(c1ccc(F)c(F)c1)N(C)C(=O)CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid?
The InChIKey is GILOKQLBYJXBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-11(13-3-4-14(18)15(19)9-13)20(2)16(22)10-21-7-5-12(6-8-21)17(23)24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid?
1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 340.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119906682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).