2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid

C17H22BrNO2 — CID 65060255

IUPAC2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C2CCc3cc(Br)ccc3C2)C1
InChIInChI=1S/C17H22BrNO2/c18-15-5-3-14-10-16(6-4-13(14)9-15)19-7-1-2-12(11-19)8-17(20)21/h3,5,9,12,16H,1-2,4,6-8,10-11H2,(H,20,21)
InChIKeyZRERXGNYABZLMZ-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.49
Rot. Bonds3

About 2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid

2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid (PubChem CID 65060255) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid
PubChem CID65060255
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C2CCc3cc(Br)ccc3C2)C1
InChIInChI=1S/C17H22BrNO2/c18-15-5-3-14-10-16(6-4-13(14)9-15)19-7-1-2-12(11-19)8-17(20)21/h3,5,9,12,16H,1-2,4,6-8,10-11H2,(H,20,21)
InChIKeyZRERXGNYABZLMZ-UHFFFAOYSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpyrrolidin-3-amine
CID 115300002
1-[4-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2-phenylethanone
CID 160786789
2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid
CID 63888494
2-(1-cycloheptylpiperidin-3-yl)acetic acid
CID 65060458
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid
CID 65070925
1-[(2R)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine
CID 68987766
(2R)-1-[(2R)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine
CID 68930732
2-[1-(1-methylazepan-4-yl)piperidin-3-yl]acetic acid
CID 65072818
2-[1-[2-(4-bromophenyl)sulfanylacetyl]piperidin-3-yl]acetic acid
CID 62690236
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidine
CID 102359936
2-[1-[(4-bromo-2-chlorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62691337
2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
CID 62689914

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid (CID 65060255) is 2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(C2CCc3cc(Br)ccc3C2)C1.
What is the InChIKey of 2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid?
The InChIKey is ZRERXGNYABZLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c18-15-5-3-14-10-16(6-4-13(14)9-15)19-7-1-2-12(11-19)8-17(20)21/h3,5,9,12,16H,1-2,4,6-8,10-11H2,(H,20,21).
What are the key properties of 2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid?
2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid has a molecular weight of 352.27 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 65060255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).