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

C14H20BrNO2 — CID 114683229

IUPAC(4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCC(Br)C(C)C2)c1C
InChIInChI=1S/C14H20BrNO2/c1-8-7-16(6-5-12(8)15)14(17)13-9(2)10(3)18-11(13)4/h8,12H,5-7H2,1-4H3
InChIKeyYYRVTPUERMHFRQ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.45
Rot. Bonds1

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

(4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone (PubChem CID 114683229) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is (4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
PubChem CID114683229
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCC(Br)C(C)C2)c1C
InChIInChI=1S/C14H20BrNO2/c1-8-7-16(6-5-12(8)15)14(17)13-9(2)10(3)18-11(13)4/h8,12H,5-7H2,1-4H3
InChIKeyYYRVTPUERMHFRQ-UHFFFAOYSA-N
XLogP3.45
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.45
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-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 80661462
4-methyl-1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55228407
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 79403129
[(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
1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide
CID 65152792
[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 95269832
(4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone
CID 107706197
(4-bromo-3-methylpiperidin-1-yl)-(furan-2-yl)methanone
CID 114683288
(4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 114683538
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 114683510
(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114683315
methyl 4-(2,4,5-trimethylfuran-3-carbonyl)morpholine-2-carboxylate
CID 78926646

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone (CID 114683229) is (4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone.
What is the SMILES notation for (4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The canonical SMILES for (4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone is Cc1oc(C)c(C(=O)N2CCC(Br)C(C)C2)c1C.
What is the InChIKey of (4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The InChIKey is YYRVTPUERMHFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-8-7-16(6-5-12(8)15)14(17)13-9(2)10(3)18-11(13)4/h8,12H,5-7H2,1-4H3.
What are the key properties of (4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
(4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone has a molecular weight of 314.22 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone is sourced from PubChem (CID 114683229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).