[3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

C12H17BrN2O2 — CID 114801438

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC(CCBr)C2)o1
InChIInChI=1S/C12H17BrN2O2/c1-8-11(17-9(2)14-8)12(16)15-6-4-10(7-15)3-5-13/h10H,3-7H2,1-2H3
InChIKeyXLQLIYQLLMRFGW-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.54
Rot. Bonds3

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

[3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (PubChem CID 114801438) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
PubChem CID114801438
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC(CCBr)C2)o1
InChIInChI=1S/C12H17BrN2O2/c1-8-11(17-9(2)14-8)12(16)15-6-4-10(7-15)3-5-13/h10H,3-7H2,1-2H3
InChIKeyXLQLIYQLLMRFGW-UHFFFAOYSA-N
XLogP2.54
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.54
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

(2,4-dimethyl-1,3-oxazol-5-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 81484912
2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 81450618
(2,4-dimethyl-1,3-oxazol-5-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 81478360
(2,4-dimethyl-1,3-oxazol-5-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124574481
1-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 110684804
(2,4-dimethyl-1,3-oxazol-5-yl)-(4-piperidin-4-ylpiperidin-1-yl)methanone;hydrochloride
CID 154923232
[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 70774249
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549
(3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 92633558
N-(2-aminoethyl)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119481606
1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81367808
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 133130479

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (CID 114801438) is [3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCC(CCBr)C2)o1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The InChIKey is XLQLIYQLLMRFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8-11(17-9(2)14-8)12(16)15-6-4-10(7-15)3-5-13/h10H,3-7H2,1-2H3.
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone has a molecular weight of 301.18 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 114801438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).