2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid

C14H18BrNO3 — CID 107282373

IUPAC2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid
SMILESCOCC1CCCN(c2ccc(C(=O)O)c(Br)c2)C1
InChIInChI=1S/C14H18BrNO3/c1-19-9-10-3-2-6-16(8-10)11-4-5-12(14(17)18)13(15)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeySULBNRGRFLAZLO-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.01
Rot. Bonds4

About 2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid

2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid (PubChem CID 107282373) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid
PubChem CID107282373
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid
SMILESCOCC1CCCN(c2ccc(C(=O)O)c(Br)c2)C1
InChIInChI=1S/C14H18BrNO3/c1-19-9-10-3-2-6-16(8-10)11-4-5-12(14(17)18)13(15)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeySULBNRGRFLAZLO-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-bromobenzoic acid
CID 107282051
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid
CID 107282150
4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid
CID 62135276
2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid
CID 104500277
1-[2-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 79600312
5-[3-(methoxymethyl)piperidin-1-yl]-2-methylaniline
CID 106585865
(2-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765515
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
CID 107278010
(1R)-1-[4-[3-(methoxymethyl)piperidin-1-yl]phenyl]ethanol
CID 106587670
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid (CID 107282373) is 2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid is COCC1CCCN(c2ccc(C(=O)O)c(Br)c2)C1.
What is the InChIKey of 2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid?
The InChIKey is SULBNRGRFLAZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-19-9-10-3-2-6-16(8-10)11-4-5-12(14(17)18)13(15)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid?
2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid has a molecular weight of 328.21 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 107282373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).