1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one

C13H22BrNO — CID 83150427

IUPAC1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
SMILESCC(C(=O)N1CCCC1CCCBr)C1CC1
InChIInChI=1S/C13H22BrNO/c1-10(11-6-7-11)13(16)15-9-3-5-12(15)4-2-8-14/h10-12H,2-9H2,1H3
InChIKeyJRKBPCUCFXOKJT-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.20
Rot. Bonds5

About 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one

1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one (PubChem CID 83150427) has the molecular formula C13H22BrNO and a molecular weight of 288.23 g/mol. Its IUPAC name is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
PubChem CID83150427
Molecular FormulaC13H22BrNO
Molecular Weight288.23 g/mol
Exact Mass287.09
IUPAC Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
SMILESCC(C(=O)N1CCCC1CCCBr)C1CC1
InChIInChI=1S/C13H22BrNO/c1-10(11-6-7-11)13(16)15-9-3-5-12(15)4-2-8-14/h10-12H,2-9H2,1H3
InChIKeyJRKBPCUCFXOKJT-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81482767
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310990
[2-(3-bromopropyl)pyrrolidin-1-yl]-cyclopentylmethanone
CID 80676795
2-(azetidin-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 107217840
2-(azetidin-3-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 107218055
2-(azetidin-3-yl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 116674562
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one
CID 80675414
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226636
2-cyclopropyl-1-[2-[(4-hydroxyphenyl)methyl]piperidin-1-yl]propan-1-one
CID 136572561
N-[1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 55076215
(2R)-2-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 104903407

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one?
The IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one (CID 83150427) is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one.
What is the SMILES notation for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one?
The canonical SMILES for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one is CC(C(=O)N1CCCC1CCCBr)C1CC1.
What is the InChIKey of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one?
The InChIKey is JRKBPCUCFXOKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO/c1-10(11-6-7-11)13(16)15-9-3-5-12(15)4-2-8-14/h10-12H,2-9H2,1H3.
What are the key properties of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one?
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one has a molecular weight of 288.23 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one is sourced from PubChem (CID 83150427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).