[4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C12H17BrN2O2 — CID 106839138

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C(C)Br)CC2)no1
InChIInChI=1S/C12H17BrN2O2/c1-8-7-11(14-17-8)12(16)15-5-3-10(4-6-15)9(2)13/h7,9-10H,3-6H2,1-2H3
InChIKeyXMCQCOSREZFADW-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.62
Rot. Bonds2

About [4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 106839138) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID106839138
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C(C)Br)CC2)no1
InChIInChI=1S/C12H17BrN2O2/c1-8-7-11(14-17-8)12(16)15-5-3-10(4-6-15)9(2)13/h7,9-10H,3-6H2,1-2H3
InChIKeyXMCQCOSREZFADW-UHFFFAOYSA-N
XLogP2.62
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.62
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

(4-bromopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 80662471
(4-chloropiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 66155616
(4-aminopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 72716281
1-(5-methyl-1,2-oxazole-3-carbonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 91953940
2,2-dimethyl-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110328421
(4-propan-2-ylazepan-1-yl)-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 119043032
(4-cyclopentylpiperazin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 121184683
(4-amino-3-ethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 81457893
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129366335
(3-chloro-4-methylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 102961313
2-(4-hydroxyphenoxy)-N-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
CID 108560056
(3,5-dimethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51072597

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 106839138) is [4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CCC(C(C)Br)CC2)no1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is XMCQCOSREZFADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8-7-11(14-17-8)12(16)15-5-3-10(4-6-15)9(2)13/h7,9-10H,3-6H2,1-2H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 301.18 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 106839138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).