(3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone

C13H22BrNO2 — CID 80660679

IUPAC(3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone
SMILESCC1OC(C)C(C(=O)N2CCCC(Br)C2)C1C
InChIInChI=1S/C13H22BrNO2/c1-8-9(2)17-10(3)12(8)13(16)15-6-4-5-11(14)7-15/h8-12H,4-7H2,1-3H3
InChIKeyWBCJOYPVSGNVDB-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.43
Rot. Bonds1

About (3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone

(3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone (PubChem CID 80660679) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone
PubChem CID80660679
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC Name(3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone
SMILESCC1OC(C)C(C(=O)N2CCCC(Br)C2)C1C
InChIInChI=1S/C13H22BrNO2/c1-8-9(2)17-10(3)12(8)13(16)15-6-4-5-11(14)7-15/h8-12H,4-7H2,1-3H3
InChIKeyWBCJOYPVSGNVDB-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.43
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-(1-aminoethyl)piperidin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 65160690
[3-(bromomethyl)pyrrolidin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 80666651
(3-bromopiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
CID 80660660
1-(2,4,5-trimethyloxolane-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 65157522
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4,5-trimethyloxolan-3-yl)methanone
CID 115313979
(3-bromopiperidin-1-yl)-(2-methylcyclopropyl)methanone
CID 80661058
(4-bromo-3,3-dimethylpiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone
CID 112747394
N'-hydroxy-1-(2,4,5-trimethyloxolane-3-carbonyl)piperidine-4-carboximidamide
CID 77057802
[4-(chloromethyl)piperidin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 65159239
2-[1-(2,4,5-trimethyloxolane-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615306
[2-(chloromethyl)morpholin-4-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 81210109
1-[1-(2,4,5-trimethyloxolane-3-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541106

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone (CID 80660679) is (3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone is CC1OC(C)C(C(=O)N2CCCC(Br)C2)C1C.
What is the InChIKey of (3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone?
The InChIKey is WBCJOYPVSGNVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-8-9(2)17-10(3)12(8)13(16)15-6-4-5-11(14)7-15/h8-12H,4-7H2,1-3H3.
What are the key properties of (3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone?
(3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone has a molecular weight of 304.23 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone is sourced from PubChem (CID 80660679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).