1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid

C14H16BrNO4 — CID 119250906

IUPAC1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1c(Br)cccc1C(=O)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C14H16BrNO4/c1-9-10(3-2-4-11(9)15)12(17)16-7-5-14(20,6-8-16)13(18)19/h2-4,20H,5-8H2,1H3,(H,18,19)
InChIKeyAOIHIBCAWNRIQO-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.81
Rot. Bonds2

About 1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid

1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119250906) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119250906
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1c(Br)cccc1C(=O)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C14H16BrNO4/c1-9-10(3-2-4-11(9)15)12(17)16-7-5-14(20,6-8-16)13(18)19/h2-4,20H,5-8H2,1H3,(H,18,19)
InChIKeyAOIHIBCAWNRIQO-UHFFFAOYSA-N
XLogP1.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727013
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
4-hydroxy-1-(naphthalene-1-carbonyl)piperidine-4-carboxylic acid
CID 119250762
(3-hydroxy-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 82828823
1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251590
(3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683414
1-[2-(3,4-dimethylbenzoyl)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250951
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
1-(2,5-dimethylfuran-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251953
1-(6-bromo-2-methylquinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 120528094
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid (CID 119250906) is 1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid is Cc1c(Br)cccc1C(=O)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is AOIHIBCAWNRIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-9-10(3-2-4-11(9)15)12(17)16-7-5-14(20,6-8-16)13(18)19/h2-4,20H,5-8H2,1H3,(H,18,19).
What are the key properties of 1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119250906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).