2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid

C14H17BrO3 — CID 79303036

IUPAC2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid
SMILESCCC(O)(C(=O)O)C1CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H17BrO3/c1-2-14(18,13(16)17)11-5-3-10-8-12(15)6-4-9(10)7-11/h4,6,8,11,18H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyQPWRTLNICANJEI-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.78
Rot. Bonds3

About 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid

2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid (PubChem CID 79303036) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid
PubChem CID79303036
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid
SMILESCCC(O)(C(=O)O)C1CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H17BrO3/c1-2-14(18,13(16)17)11-5-3-10-8-12(15)6-4-9(10)7-11/h4,6,8,11,18H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyQPWRTLNICANJEI-UHFFFAOYSA-N
XLogP2.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid
CID 65061102
2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoic acid
CID 65055516
3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid
CID 63627449
ethyl 2-hydroxy-2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)butanoate
CID 115511255
2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-fluoroacetic acid
CID 81358599
tert-butyl N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylcarbamate
CID 68911943
(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate
CID 102621487
tert-butyl N-[2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl]carbamate
CID 103780185
N-[(2R)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 10065196
2-hydroxy-2-(4-propylcyclohexyl)butanoic acid
CID 79304063
6-bromo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63627456
2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propan-1-ol
CID 63626390

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid?
The IUPAC name of 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid (CID 79303036) is 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid.
What is the SMILES notation for 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid?
The canonical SMILES for 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid is CCC(O)(C(=O)O)C1CCc2cc(Br)ccc2C1.
What is the InChIKey of 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid?
The InChIKey is QPWRTLNICANJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-2-14(18,13(16)17)11-5-3-10-8-12(15)6-4-9(10)7-11/h4,6,8,11,18H,2-3,5,7H2,1H3,(H,16,17).
What are the key properties of 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid?
2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid has a molecular weight of 313.19 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid is sourced from PubChem (CID 79303036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).