2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid

C17H22BrNO3 — CID 119178770

IUPAC2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C(=O)N1CCC(CC(=O)O)CC1)c1cccc(Br)c1
InChIInChI=1S/C17H22BrNO3/c1-17(2,13-4-3-5-14(18)11-13)16(22)19-8-6-12(7-9-19)10-15(20)21/h3-5,11-12H,6-10H2,1-2H3,(H,20,21)
InChIKeyCTOKBBORGPOTNP-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.44
Rot. Bonds4

About 2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid

2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid (PubChem CID 119178770) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
PubChem CID119178770
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C(=O)N1CCC(CC(=O)O)CC1)c1cccc(Br)c1
InChIInChI=1S/C17H22BrNO3/c1-17(2,13-4-3-5-14(18)11-13)16(22)19-8-6-12(7-9-19)10-15(20)21/h3-5,11-12H,6-10H2,1-2H3,(H,20,21)
InChIKeyCTOKBBORGPOTNP-UHFFFAOYSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid (CID 119178770) is 2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid is CC(C)(C(=O)N1CCC(CC(=O)O)CC1)c1cccc(Br)c1.
What is the InChIKey of 2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
The InChIKey is CTOKBBORGPOTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-17(2,13-4-3-5-14(18)11-13)16(22)19-8-6-12(7-9-19)10-15(20)21/h3-5,11-12H,6-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid has a molecular weight of 368.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).