[3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone

C12H16BrNO2 — CID 80667487

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCC(CBr)C2)o1
InChIInChI=1S/C12H16BrNO2/c1-2-10-3-4-11(16-10)12(15)14-6-5-9(7-13)8-14/h3-4,9H,2,5-8H2,1H3
InChIKeyCZBHKUUZBZIZQM-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.70
Rot. Bonds3

About [3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone (PubChem CID 80667487) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone
PubChem CID80667487
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCC(CBr)C2)o1
InChIInChI=1S/C12H16BrNO2/c1-2-10-3-4-11(16-10)12(15)14-6-5-9(7-13)8-14/h3-4,9H,2,5-8H2,1H3
InChIKeyCZBHKUUZBZIZQM-UHFFFAOYSA-N
XLogP2.70
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.70
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

(3-aminopyrrolidin-1-yl)-(5-ethylfuran-2-yl)methanone
CID 79094746
[(3R)-3-aminopiperidin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 102978338
(5-ethylfuran-2-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 79095324
(5-bromofuran-2-yl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80678565
[3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 80667681
1-(5-ethylfuran-2-carbonyl)piperidin-4-one
CID 79095458
[3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 130531455
(5-ethylfuran-2-yl)-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 38482077
[5-(diethylaminomethyl)furan-2-yl]-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 139006638
tert-butyl N-[[1-(5-ethylfuran-2-carbonyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796215
[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 62372378
[5-(diethylaminomethyl)furan-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680421

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone (CID 80667487) is [3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone is CCc1ccc(C(=O)N2CCC(CBr)C2)o1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone?
The InChIKey is CZBHKUUZBZIZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-10-3-4-11(16-10)12(15)14-6-5-9(7-13)8-14/h3-4,9H,2,5-8H2,1H3.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone has a molecular weight of 286.17 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone is sourced from PubChem (CID 80667487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).