1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one

C13H22BrNO2 — CID 80667375

IUPAC1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one
SMILESO=C(CCC1CCCCO1)N1CCC(CBr)C1
InChIInChI=1S/C13H22BrNO2/c14-9-11-6-7-15(10-11)13(16)5-4-12-3-1-2-8-17-12/h11-12H,1-10H2
InChIKeyHIGJYTKBHPIJDG-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.58
Rot. Bonds4

About 1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one

1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one (PubChem CID 80667375) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one
PubChem CID80667375
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC Name1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one
SMILESO=C(CCC1CCCCO1)N1CCC(CBr)C1
InChIInChI=1S/C13H22BrNO2/c14-9-11-6-7-15(10-11)13(16)5-4-12-3-1-2-8-17-12/h11-12H,1-10H2
InChIKeyHIGJYTKBHPIJDG-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.58
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

1-[4-(chloromethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951405
1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 102961397
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 79031161
2-[(2R)-4-[3-[(2R)-oxan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515315
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 62357278
2-[(2R)-4-[3-[(2S)-oxan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515314
3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500
1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 80661560
[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 80666631
4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile
CID 78954933
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one
CID 114781501
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one (CID 80667375) is 1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one is O=C(CCC1CCCCO1)N1CCC(CBr)C1.
What is the InChIKey of 1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one?
The InChIKey is HIGJYTKBHPIJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c14-9-11-6-7-15(10-11)13(16)5-4-12-3-1-2-8-17-12/h11-12H,1-10H2.
What are the key properties of 1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one?
1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one has a molecular weight of 304.23 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 80667375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).