3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C12H17BrN2O2 — CID 113237793

IUPAC3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1occc1Br)N1CCCC1
InChIInChI=1S/C12H17BrN2O2/c13-10-4-8-17-11(10)9-14-5-3-12(16)15-6-1-2-7-15/h4,8,14H,1-3,5-7,9H2
InChIKeyCYXRPUXBFYHDCJ-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.14
Rot. Bonds5

About 3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 113237793) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID113237793
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1occc1Br)N1CCCC1
InChIInChI=1S/C12H17BrN2O2/c13-10-4-8-17-11(10)9-14-5-3-12(16)15-6-1-2-7-15/h4,8,14H,1-3,5-7,9H2
InChIKeyCYXRPUXBFYHDCJ-UHFFFAOYSA-N
XLogP2.14
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 113237827
3-[(3-bromofuran-2-yl)methylamino]propanamide
CID 103931804
1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one
CID 109018638
2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]furan-3-carboxylic acid
CID 103262999
3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115751534
5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317125
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43217117
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113411342
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
3-[(5-hydroxy-2-pyridinyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 79775943

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 113237793) is 3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNCc1occc1Br)N1CCCC1.
What is the InChIKey of 3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CYXRPUXBFYHDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c13-10-4-8-17-11(10)9-14-5-3-12(16)15-6-1-2-7-15/h4,8,14H,1-3,5-7,9H2.
What are the key properties of 3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 301.18 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 113237793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).