(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone

C13H18BrNO2 — CID 80661462

IUPAC(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCC(Br)CC2)c1C
InChIInChI=1S/C13H18BrNO2/c1-8-9(2)17-10(3)12(8)13(16)15-6-4-11(14)5-7-15/h11H,4-7H2,1-3H3
InChIKeyWKHZLBWRYYUJNZ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.20
Rot. Bonds1

About (4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone

(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone (PubChem CID 80661462) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
PubChem CID80661462
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCC(Br)CC2)c1C
InChIInChI=1S/C13H18BrNO2/c1-8-9(2)17-10(3)12(8)13(16)15-6-4-11(14)5-7-15/h11H,4-7H2,1-3H3
InChIKeyWKHZLBWRYYUJNZ-UHFFFAOYSA-N
XLogP3.20
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 114683229
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 79403129
(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 78819111
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 97002567
[4-(2-aminoethyl)piperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 65151721
1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide
CID 65152792
4-methyl-1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55228407
(4-bromopiperidin-1-yl)-(5-methylfuran-2-yl)methanone
CID 80661568
[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 95269832
(4-pyrimidin-2-ylpiperazin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 17464213
methyl 4-(2,4,5-trimethylfuran-3-carbonyl)morpholine-2-carboxylate
CID 78926646
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 65152062

Frequently Asked Questions

What is the IUPAC name of (4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone (CID 80661462) is (4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone is Cc1oc(C)c(C(=O)N2CCC(Br)CC2)c1C.
What is the InChIKey of (4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The InChIKey is WKHZLBWRYYUJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8-9(2)17-10(3)12(8)13(16)15-6-4-11(14)5-7-15/h11H,4-7H2,1-3H3.
What are the key properties of (4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone has a molecular weight of 300.20 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone is sourced from PubChem (CID 80661462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).