(3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone

C12H20BrNO2 — CID 102962350

IUPAC(3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
SMILESCC1CCN(C(=O)C2CCOC2C)CC1Br
InChIInChI=1S/C12H20BrNO2/c1-8-3-5-14(7-11(8)13)12(15)10-4-6-16-9(10)2/h8-11H,3-7H2,1-2H3
InChIKeyOZVRRNGZLMOBBD-UHFFFAOYSA-N
MW290.20 g/mol
LogP2.04
Rot. Bonds1

About (3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone

(3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone (PubChem CID 102962350) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
PubChem CID102962350
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
SMILESCC1CCN(C(=O)C2CCOC2C)CC1Br
InChIInChI=1S/C12H20BrNO2/c1-8-3-5-14(7-11(8)13)12(15)10-4-6-16-9(10)2/h8-11H,3-7H2,1-2H3
InChIKeyOZVRRNGZLMOBBD-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.04
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

(3-hydroxy-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
CID 103900749
(3-bromopiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
CID 80660660
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 79758718
1-(2-methyloxolane-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 79750690
(2-methyloxolan-3-yl)-morpholin-4-ylmethanone
CID 79759463
1-(3-bromo-4-methylpiperidin-1-yl)ethanone
CID 102962242
4-methyl-1-(2-methyloxolane-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 79750313
[4-(hydroxymethyl)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 79759313
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 79760320
(3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 102962104
3-methyl-1-(2-methyloxolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775119
[3-(4-chlorophenyl)pyrrolidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 75497061

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone (CID 102962350) is (3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone is CC1CCN(C(=O)C2CCOC2C)CC1Br.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone?
The InChIKey is OZVRRNGZLMOBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2/c1-8-3-5-14(7-11(8)13)12(15)10-4-6-16-9(10)2/h8-11H,3-7H2,1-2H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone?
(3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone has a molecular weight of 290.20 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone is sourced from PubChem (CID 102962350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).