1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid

C18H22BrNO4 — CID 120551558

IUPAC1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)N1CCC(Oc2cccc(Br)c2)CC1
InChIInChI=1S/C18H22BrNO4/c19-13-3-1-4-15(11-13)24-14-5-9-20(10-6-14)16(21)12-18(17(22)23)7-2-8-18/h1,3-4,11,14H,2,5-10,12H2,(H,22,23)
InChIKeyGONUZEORWVUHRR-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.46
Rot. Bonds5

About 1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid

1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 120551558) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
PubChem CID120551558
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)N1CCC(Oc2cccc(Br)c2)CC1
InChIInChI=1S/C18H22BrNO4/c19-13-3-1-4-15(11-13)24-14-5-9-20(10-6-14)16(21)12-18(17(22)23)7-2-8-18/h1,3-4,11,14H,2,5-10,12H2,(H,22,23)
InChIKeyGONUZEORWVUHRR-UHFFFAOYSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 120551558) is 1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid is O=C(CC1(C(=O)O)CCC1)N1CCC(Oc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The InChIKey is GONUZEORWVUHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c19-13-3-1-4-15(11-13)24-14-5-9-20(10-6-14)16(21)12-18(17(22)23)7-2-8-18/h1,3-4,11,14H,2,5-10,12H2,(H,22,23).
What are the key properties of 1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 396.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120551558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).