1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid

C18H22BrNO4 — CID 119128019

IUPAC1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)C2(c3ccc(Br)cc3)CCOCC2)C1
InChIInChI=1S/C18H22BrNO4/c19-15-5-3-14(4-6-15)18(7-10-24-11-8-18)17(23)20-9-1-2-13(12-20)16(21)22/h3-6,13H,1-2,7-12H2,(H,21,22)
InChIKeyQGNCXYLSNKFWOJ-UHFFFAOYSA-N
MW396.28 g/mol
LogP2.82
Rot. Bonds3

About 1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid

1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119128019) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID119128019
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)C2(c3ccc(Br)cc3)CCOCC2)C1
InChIInChI=1S/C18H22BrNO4/c19-15-5-3-14(4-6-15)18(7-10-24-11-8-18)17(23)20-9-1-2-13(12-20)16(21)22/h3-6,13H,1-2,7-12H2,(H,21,22)
InChIKeyQGNCXYLSNKFWOJ-UHFFFAOYSA-N
XLogP2.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidine-3-carboxylic acid
CID 119167254
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149574
[1-(4-bromophenyl)cyclopropyl]-piperidin-1-ylmethanone
CID 60715919
(3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone
CID 56580619
N-(2-aminoethyl)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxamide
CID 119481407
morpholin-4-yl-[1-(1-phenylcyclobutanecarbonyl)piperidin-3-yl]methanone
CID 56807476
1-(4-aminooxane-4-carbonyl)piperidine-3-carboxylic acid
CID 115294492
(3-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclobutyl]methanone;hydrochloride
CID 119380404
1-[1-(4-bromophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxamide
CID 71894711
(3S)-1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 115439749
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703170

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid (CID 119128019) is 1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)C2(c3ccc(Br)cc3)CCOCC2)C1.
What is the InChIKey of 1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is QGNCXYLSNKFWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c19-15-5-3-14(4-6-15)18(7-10-24-11-8-18)17(23)20-9-1-2-13(12-20)16(21)22/h3-6,13H,1-2,7-12H2,(H,21,22).
What are the key properties of 1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid?
1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 396.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119128019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).