1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C17H21F2NO4 — CID 72894002

IUPAC1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(C(=O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H21F2NO4/c1-24-8-6-17(16(22)23)5-2-7-20(11-17)15(21)10-12-3-4-13(18)14(19)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H,22,23)
InChIKeyMQZCANVTUJTAKB-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.24
Rot. Bonds6

About 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 72894002) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID72894002
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(C(=O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H21F2NO4/c1-24-8-6-17(16(22)23)5-2-7-20(11-17)15(21)10-12-3-4-13(18)14(19)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H,22,23)
InChIKeyMQZCANVTUJTAKB-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97148386
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72865415
(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97121145
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72926896
2-[2-(3,4-difluorophenyl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 45205435
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 120809329
(3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 97128216
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622
1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 86283168
1-[[[2-(3,4-difluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445278
3-(2-methoxyethyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 72865109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 72894002) is 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCCC1(C(=O)O)CCCN(C(=O)Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is MQZCANVTUJTAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-24-8-6-17(16(22)23)5-2-7-20(11-17)15(21)10-12-3-4-13(18)14(19)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H,22,23).
What are the key properties of 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72894002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).