[2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone

C12H17BrN2O3 — CID 80659175

IUPAC[2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
SMILESCOCc1cc(C(=O)N2CCCCC2CBr)no1
InChIInChI=1S/C12H17BrN2O3/c1-17-8-10-6-11(14-18-10)12(16)15-5-3-2-4-9(15)7-13/h6,9H,2-5,7-8H2,1H3
InChIKeyXTSBZMOKNLYHQO-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.21
Rot. Bonds4

About [2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone

[2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone (PubChem CID 80659175) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
PubChem CID80659175
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
SMILESCOCc1cc(C(=O)N2CCCCC2CBr)no1
InChIInChI=1S/C12H17BrN2O3/c1-17-8-10-6-11(14-18-10)12(16)15-5-3-2-4-9(15)7-13/h6,9H,2-5,7-8H2,1H3
InChIKeyXTSBZMOKNLYHQO-UHFFFAOYSA-N
XLogP2.21
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(2-aminoethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 124514420
[2-(2-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 79548607
[2-(1-aminoethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 66156586
[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 79539232
[2-(aminomethyl)-4-methylpiperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 103441084
N'-hydroxy-1-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carboximidamide
CID 77113549
ethyl 2-[1-[5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate
CID 45185476
[(2S)-2-methylpiperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 92719861
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061
[5-(methoxymethyl)-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 66158147
2-[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-2-yl]acetic acid
CID 66191336
1-[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-2-yl]propan-2-one
CID 79535895

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone (CID 80659175) is [2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone is COCc1cc(C(=O)N2CCCCC2CBr)no1.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is XTSBZMOKNLYHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-17-8-10-6-11(14-18-10)12(16)15-5-3-2-4-9(15)7-13/h6,9H,2-5,7-8H2,1H3.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone?
[2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 317.18 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 80659175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).