1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid

C15H18BrNO4 — CID 119176168

IUPAC1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid
SMILESCC(Oc1cccc(Br)c1)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-10(21-12-6-4-5-11(16)9-12)14(18)17-8-3-2-7-13(17)15(19)20/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyIKJKPUGGCUVLLS-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.68
Rot. Bonds4

About 1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid

1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid (PubChem CID 119176168) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid
PubChem CID119176168
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid
SMILESCC(Oc1cccc(Br)c1)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-10(21-12-6-4-5-11(16)9-12)14(18)17-8-3-2-7-13(17)15(19)20/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyIKJKPUGGCUVLLS-UHFFFAOYSA-N
XLogP2.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(3-fluorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 66263133
(2S)-1-[(2S)-2-(3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92920729
(2R)-1-[2-(3-acetylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372078
1-[2-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239889
1-[2-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
(2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one
CID 124692166
(2R)-2-(3-aminophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 100616621
(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365846
(2S)-1-[(2R)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766785
(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766784
2-(3-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119562871

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid (CID 119176168) is 1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid is CC(Oc1cccc(Br)c1)C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is IKJKPUGGCUVLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10(21-12-6-4-5-11(16)9-12)14(18)17-8-3-2-7-13(17)15(19)20/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,19,20).
What are the key properties of 1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid?
1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119176168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).