4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid

C17H20BrNO5 — CID 135262021

IUPAC4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid
SMILESCOC(=O)/C=C(\CBr)Oc1cccc(C2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C17H20BrNO5/c1-23-16(20)10-15(11-18)24-14-4-2-3-13(9-14)12-5-7-19(8-6-12)17(21)22/h2-4,9-10,12H,5-8,11H2,1H3,(H,21,22)/b15-10+
InChIKeyUXURYDJWZBKHFW-XNTDXEJSSA-N
MW398.25 g/mol
LogP3.37
Rot. Bonds5

About 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid

4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid (PubChem CID 135262021) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid
PubChem CID135262021
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Name4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid
SMILESCOC(=O)/C=C(\CBr)Oc1cccc(C2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C17H20BrNO5/c1-23-16(20)10-15(11-18)24-14-4-2-3-13(9-14)12-5-7-19(8-6-12)17(21)22/h2-4,9-10,12H,5-8,11H2,1H3,(H,21,22)/b15-10+
InChIKeyUXURYDJWZBKHFW-XNTDXEJSSA-N
XLogP3.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 110460440
2-methoxy-1-[4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 110479220
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
4-(3-phenylphenyl)piperidine-1-carboxylic acid
CID 151080045
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
2-[4-(3-methoxyphenyl)piperidin-1-yl]acetic acid
CID 18184335
4-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylic acid
CID 118628389
tert-butyl 4-[3-(dimethylcarbamoyloxy)phenyl]piperidine-1-carboxylate
CID 140761652
4-[4-(3-methoxyphenyl)piperidin-1-yl]butanoic acid
CID 119135089
(3-cyclopropylphenyl) carbamate
CID 175067489
4-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)piperidine-1-carboxamide
CID 139022313
4-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 146122949

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid (CID 135262021) is 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid is COC(=O)/C=C(\CBr)Oc1cccc(C2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid?
The InChIKey is UXURYDJWZBKHFW-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-23-16(20)10-15(11-18)24-14-4-2-3-13(9-14)12-5-7-19(8-6-12)17(21)22/h2-4,9-10,12H,5-8,11H2,1H3,(H,21,22)/b15-10+.
What are the key properties of 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid?
4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid has a molecular weight of 398.25 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-1-bromo-4-methoxy-4-oxobut-2-en-2-yl]oxyphenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135262021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).