[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate

C13H24BrNO2 — CID 174448950

IUPAC[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CCCBr)CC1
InChIInChI=1S/C13H24BrNO2/c1-13(2,3)12(16)17-15-9-6-11(7-10-15)5-4-8-14/h11H,4-10H2,1-3H3
InChIKeyGSEZBYRMTFPCKB-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.38
Rot. Bonds4

About [4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate

[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174448950) has the molecular formula C13H24BrNO2 and a molecular weight of 306.24 g/mol. Its IUPAC name is [4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174448950
Molecular FormulaC13H24BrNO2
Molecular Weight306.24 g/mol
Exact Mass305.10
IUPAC Name[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CCCBr)CC1
InChIInChI=1S/C13H24BrNO2/c1-13(2,3)12(16)17-15-9-6-11(7-10-15)5-4-8-14/h11H,4-10H2,1-3H3
InChIKeyGSEZBYRMTFPCKB-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.38
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-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174567323
tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 160709457
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174835809
[4-(2-amino-4,4-dimethyl-3-oxopentyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174784804
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174607593
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
methyl 1-(2,2-dimethylpropanoyloxy)piperidine-4-carboxylate
CID 174789699
[4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174776993
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174732113

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174448950) is [4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(CCCBr)CC1.
What is the InChIKey of [4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is GSEZBYRMTFPCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO2/c1-13(2,3)12(16)17-15-9-6-11(7-10-15)5-4-8-14/h11H,4-10H2,1-3H3.
What are the key properties of [4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 306.24 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174448950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).