2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid

C20H28BrNO3 — CID 170321921

IUPAC2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid
SMILESCc1c(Br)cccc1OCC[C@@H]1CCC2(CCN(CC(=O)O)CC2)C1
InChIInChI=1S/C20H28BrNO3/c1-15-17(21)3-2-4-18(15)25-12-6-16-5-7-20(13-16)8-10-22(11-9-20)14-19(23)24/h2-4,16H,5-14H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyQTFUNBXGJAUYHZ-INIZCTEOSA-N
MW410.35 g/mol
LogP4.49
Rot. Bonds6

About 2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid

2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid (PubChem CID 170321921) has the molecular formula C20H28BrNO3 and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid
PubChem CID170321921
Molecular FormulaC20H28BrNO3
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Name2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid
SMILESCc1c(Br)cccc1OCC[C@@H]1CCC2(CCN(CC(=O)O)CC2)C1
InChIInChI=1S/C20H28BrNO3/c1-15-17(21)3-2-4-18(15)25-12-6-16-5-7-20(13-16)8-10-22(11-9-20)14-19(23)24/h2-4,16H,5-14H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyQTFUNBXGJAUYHZ-INIZCTEOSA-N
XLogP4.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid (CID 170321921) is 2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid is Cc1c(Br)cccc1OCC[C@@H]1CCC2(CCN(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid?
The InChIKey is QTFUNBXGJAUYHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28BrNO3/c1-15-17(21)3-2-4-18(15)25-12-6-16-5-7-20(13-16)8-10-22(11-9-20)14-19(23)24/h2-4,16H,5-14H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid?
2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid has a molecular weight of 410.35 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid is sourced from PubChem (CID 170321921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).