1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid

C20H22FNO3 — CID 90910968

IUPAC1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1ccc(C2(O)CCN(Cc3ccccc3)CC2C(=O)O)cc1F
InChIInChI=1S/C20H22FNO3/c1-14-7-8-16(11-18(14)21)20(25)9-10-22(13-17(20)19(23)24)12-15-5-3-2-4-6-15/h2-8,11,17,25H,9-10,12-13H2,1H3,(H,23,24)
InChIKeyPAGDIWWWQZAOER-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.93
Rot. Bonds4

About 1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid

1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 90910968) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid
PubChem CID90910968
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1ccc(C2(O)CCN(Cc3ccccc3)CC2C(=O)O)cc1F
InChIInChI=1S/C20H22FNO3/c1-14-7-8-16(11-18(14)21)20(25)9-10-22(13-17(20)19(23)24)12-15-5-3-2-4-6-15/h2-8,11,17,25H,9-10,12-13H2,1H3,(H,23,24)
InChIKeyPAGDIWWWQZAOER-UHFFFAOYSA-N
XLogP2.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid
CID 58083399
[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 22860804
1-benzyl-3-methyl-4-(3-methylphenyl)piperidin-4-ol
CID 19095619
1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
CID 54122548
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride
CID 87591877
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
4,4-dimethyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 117025480
(4aR,7aR)-2-benzyl-4a-hydroxy-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridin-5-one
CID 10776768

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid (CID 90910968) is 1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid is Cc1ccc(C2(O)CCN(Cc3ccccc3)CC2C(=O)O)cc1F.
What is the InChIKey of 1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is PAGDIWWWQZAOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-14-7-8-16(11-18(14)21)20(25)9-10-22(13-17(20)19(23)24)12-15-5-3-2-4-6-15/h2-8,11,17,25H,9-10,12-13H2,1H3,(H,23,24).
What are the key properties of 1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid?
1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 90910968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).