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

C16H20BrNO2 — CID 65070925

IUPAC1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C1CCc2cc(Br)ccc2C1
InChIInChI=1S/C16H20BrNO2/c1-16(15(19)20)7-2-8-18(16)14-6-4-11-9-13(17)5-3-12(11)10-14/h3,5,9,14H,2,4,6-8,10H2,1H3,(H,19,20)
InChIKeyBFMAKSTUPYHXOA-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.25
Rot. Bonds2

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

1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 65070925) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID65070925
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C1CCc2cc(Br)ccc2C1
InChIInChI=1S/C16H20BrNO2/c1-16(15(19)20)7-2-8-18(16)14-6-4-11-9-13(17)5-3-12(11)10-14/h3,5,9,14H,2,4,6-8,10H2,1H3,(H,19,20)
InChIKeyBFMAKSTUPYHXOA-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid (CID 65070925) is 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C1CCc2cc(Br)ccc2C1.
What is the InChIKey of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BFMAKSTUPYHXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-16(15(19)20)7-2-8-18(16)14-6-4-11-9-13(17)5-3-12(11)10-14/h3,5,9,14H,2,4,6-8,10H2,1H3,(H,19,20).
What are the key properties of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid?
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 338.25 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65070925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).