2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C14H18BrNO3 — CID 4895503

IUPAC2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2C(Br)C3CC2C1C3C(=O)N1CCCCC1
InChIInChI=1S/C14H18BrNO3/c15-11-7-6-8-10(14(18)19-12(8)11)9(7)13(17)16-4-2-1-3-5-16/h7-12H,1-6H2
InChIKeyPXLZBHUORXEGAS-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.57
Rot. Bonds1

About 2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 4895503) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID4895503
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2C(Br)C3CC2C1C3C(=O)N1CCCCC1
InChIInChI=1S/C14H18BrNO3/c15-11-7-6-8-10(14(18)19-12(8)11)9(7)13(17)16-4-2-1-3-5-16/h7-12H,1-6H2
InChIKeyPXLZBHUORXEGAS-UHFFFAOYSA-N
XLogP1.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 124540963
(1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124580201
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
4-[[(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoic acid
CID 124719203
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124717650
(1R,2R,3S,6S,7R,9R)-2-bromo-N-(4-bromophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98336769
(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98723623
(1S,2R,3S,6S,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98178188
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719131
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715162
azepan-1-yl(6-bicyclo[3.1.0]hexanyl)methanone
CID 79600645
(1R,2S,3S,6S,7R,9S)-2-bromo-N-naphthalen-1-yl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719553

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 4895503) is 2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1OC2C(Br)C3CC2C1C3C(=O)N1CCCCC1.
What is the InChIKey of 2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is PXLZBHUORXEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-11-7-6-8-10(14(18)19-12(8)11)9(7)13(17)16-4-2-1-3-5-16/h7-12H,1-6H2.
What are the key properties of 2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 328.21 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 4895503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).