[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone

C13H18BrNO3 — CID 82700857

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCC(OCCBr)CC1
InChIInChI=1S/C13H18BrNO3/c1-10-12(4-8-17-10)13(16)15-6-2-11(3-7-15)18-9-5-14/h4,8,11H,2-3,5-7,9H2,1H3
InChIKeyJCFFPWCMPHRXLM-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.60
Rot. Bonds4

About [4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone

[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 82700857) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID82700857
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCC(OCCBr)CC1
InChIInChI=1S/C13H18BrNO3/c1-10-12(4-8-17-10)13(16)15-6-2-11(3-7-15)18-9-5-14/h4,8,11H,2-3,5-7,9H2,1H3
InChIKeyJCFFPWCMPHRXLM-UHFFFAOYSA-N
XLogP2.60
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.60
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-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 82700996
[4-(ethylaminomethyl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 80551479
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863993
[4-(4-methoxyphenoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 70764451
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 80660536
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 62348870
[4-(2-methoxyphenoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 70771871
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503185
[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 56796149
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 82687777
3-[1-(2-chlorofuran-3-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 106683480
[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732684

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone (CID 82700857) is [4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CCC(OCCBr)CC1.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is JCFFPWCMPHRXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-10-12(4-8-17-10)13(16)15-6-2-11(3-7-15)18-9-5-14/h4,8,11H,2-3,5-7,9H2,1H3.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 316.19 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 82700857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).