2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid

C17H22FNO3 — CID 166317343

IUPAC2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid
SMILESCc1ccccc1CCC(=O)N1CCC(C(F)C(=O)O)CC1
InChIInChI=1S/C17H22FNO3/c1-12-4-2-3-5-13(12)6-7-15(20)19-10-8-14(9-11-19)16(18)17(21)22/h2-5,14,16H,6-11H2,1H3,(H,21,22)
InChIKeyCKBODONVMHBRQR-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.59
Rot. Bonds5

About 2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid

2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid (PubChem CID 166317343) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid
PubChem CID166317343
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid
SMILESCc1ccccc1CCC(=O)N1CCC(C(F)C(=O)O)CC1
InChIInChI=1S/C17H22FNO3/c1-12-4-2-3-5-13(12)6-7-15(20)19-10-8-14(9-11-19)16(18)17(21)22/h2-5,14,16H,6-11H2,1H3,(H,21,22)
InChIKeyCKBODONVMHBRQR-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
CID 119520075
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114509852
1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114683007
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 82015841
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 163311296
N-cyclopentyl-4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810952
methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797661
3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921809
1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one
CID 124822045

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid (CID 166317343) is 2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid is Cc1ccccc1CCC(=O)N1CCC(C(F)C(=O)O)CC1.
What is the InChIKey of 2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid?
The InChIKey is CKBODONVMHBRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-12-4-2-3-5-13(12)6-7-15(20)19-10-8-14(9-11-19)16(18)17(21)22/h2-5,14,16H,6-11H2,1H3,(H,21,22).
What are the key properties of 2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid?
2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid has a molecular weight of 307.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 166317343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).