methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate

C14H18BrNO2 — CID 118143642

IUPACmethyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(Br)cc2)C(C)C1
InChIInChI=1S/C14H18BrNO2/c1-10-9-16(14(17)18-2)8-7-13(10)11-3-5-12(15)6-4-11/h3-6,10,13H,7-9H2,1-2H3
InChIKeyAJBVCZPEJKWMHB-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.64
Rot. Bonds1

About methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate

methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate (PubChem CID 118143642) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate
PubChem CID118143642
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namemethyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(Br)cc2)C(C)C1
InChIInChI=1S/C14H18BrNO2/c1-10-9-16(14(17)18-2)8-7-13(10)11-3-5-12(15)6-4-11/h3-6,10,13H,7-9H2,1-2H3
InChIKeyAJBVCZPEJKWMHB-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone
CID 118144100
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
CID 172993588
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 125483036
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139466484
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
methyl 3,4-dihydroxypiperidine-1-carboxylate
CID 12575843
2-(2-methoxyethylamino)-1-(3-methyl-4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119805743
5-(3-methyl-4-phenylpiperidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120685797
tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile
CID 145270458

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate (CID 118143642) is methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate is COC(=O)N1CCC(c2ccc(Br)cc2)C(C)C1.
What is the InChIKey of methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate?
The InChIKey is AJBVCZPEJKWMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-9-16(14(17)18-2)8-7-13(10)11-3-5-12(15)6-4-11/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate?
methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 118143642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).