4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine

C12H22BrNO — CID 103140046

IUPAC4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine
SMILESCC1CCC(CN2CCC(Br)C(C)C2)O1
InChIInChI=1S/C12H22BrNO/c1-9-7-14(6-5-12(9)13)8-11-4-3-10(2)15-11/h9-12H,3-8H2,1-2H3
InChIKeyJFIYJNCWNWYIIK-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.66
Rot. Bonds2

About 4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine

4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine (PubChem CID 103140046) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine
PubChem CID103140046
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine
SMILESCC1CCC(CN2CCC(Br)C(C)C2)O1
InChIInChI=1S/C12H22BrNO/c1-9-7-14(6-5-12(9)13)8-11-4-3-10(2)15-11/h9-12H,3-8H2,1-2H3
InChIKeyJFIYJNCWNWYIIK-UHFFFAOYSA-N
XLogP2.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.66
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-[(5-methyloxolan-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 103136020
4-(bromomethyl)-1-[(5-methyloxolan-2-yl)methyl]piperidine
CID 103139885
2-[1-[(5-methyloxolan-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 103137712
4-bromo-1-(cyclohexylmethyl)-3-methylpiperidine
CID 114682450
(3S)-1-[(5-methyloxolan-2-yl)methyl]piperidin-3-ol
CID 107225929
(3R,4S)-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine-3,4-diol
CID 103137660
3-[1-[(5-methyloxolan-2-yl)methyl]pyrrolidin-3-yl]propanoic acid
CID 82838620
4-[(5-methyloxolan-2-yl)methyl]morpholine-2-carbonitrile
CID 103134228
3-cyclopropyl-1-[(5-methyloxolan-2-yl)methyl]-1,4-diazepane
CID 103141652
4-bromo-3-methyl-1-(3-methylbutyl)piperidine
CID 114682410
4-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidin-4-ol
CID 103137665
2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]acetic acid
CID 82839087

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine?
The IUPAC name of 4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine (CID 103140046) is 4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine.
What is the SMILES notation for 4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine?
The canonical SMILES for 4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine is CC1CCC(CN2CCC(Br)C(C)C2)O1.
What is the InChIKey of 4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine?
The InChIKey is JFIYJNCWNWYIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-9-7-14(6-5-12(9)13)8-11-4-3-10(2)15-11/h9-12H,3-8H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine?
4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine has a molecular weight of 276.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidine is sourced from PubChem (CID 103140046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).