methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate

C15H18BrNO3 — CID 102850825

IUPACmethyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(CBr)cc2)CC1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)13-6-8-17(9-7-13)14(18)12-4-2-11(10-16)3-5-12/h2-5,13H,6-10H2,1H3
InChIKeyINDIFMPBTLVEHX-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.61
Rot. Bonds3

About methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate

methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 102850825) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
PubChem CID102850825
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(CBr)cc2)CC1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)13-6-8-17(9-7-13)14(18)12-4-2-11(10-16)3-5-12/h2-5,13H,6-10H2,1H3
InChIKeyINDIFMPBTLVEHX-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.61
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

methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 43908385
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate
CID 102852032
methyl 1-(4-ethoxycarbonyloxybenzoyl)piperidine-4-carboxylate
CID 108754961
methyl 1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxylate
CID 80952645
methyl 1-[4-(dimethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51153899
methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 78779871
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248
methyl 1-(2-oxo-1H-pyridine-4-carbonyl)piperidine-4-carboxylate
CID 103762652
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
methyl 1-(6-fluoropyridine-3-carbonyl)piperidine-4-carboxylate
CID 63973141

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate (CID 102850825) is methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(CBr)cc2)CC1.
What is the InChIKey of methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is INDIFMPBTLVEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-20-15(19)13-6-8-17(9-7-13)14(18)12-4-2-11(10-16)3-5-12/h2-5,13H,6-10H2,1H3.
What are the key properties of methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate?
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 102850825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).