methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate

C15H18BrNO3 — CID 78991759

IUPACmethyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)13-7-2-3-8-17(13)14(18)10-11-5-4-6-12(16)9-11/h4-6,9,13H,2-3,7-8,10H2,1H3
InChIKeyTUDBJLAXFQIKQL-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.55
Rot. Bonds3

About methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate

methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate (PubChem CID 78991759) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
PubChem CID78991759
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)13-7-2-3-8-17(13)14(18)10-11-5-4-6-12(16)9-11/h4-6,9,13H,2-3,7-8,10H2,1H3
InChIKeyTUDBJLAXFQIKQL-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylate
CID 115535987
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
methyl (2R)-1-(3-bromobenzoyl)piperidine-2-carboxylate
CID 79833087
methyl (2S)-1-[2-[3-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidine-2-carboxylate
CID 125139186
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
methyl (2R)-1-[2-(5-bromo-2-pyridinyl)acetyl]piperidine-2-carboxylate
CID 166391031
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186
methyl (2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835759
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650673

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate (CID 78991759) is methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)Cc1cccc(Br)c1.
What is the InChIKey of methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is TUDBJLAXFQIKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-20-15(19)13-7-2-3-8-17(13)14(18)10-11-5-4-6-12(16)9-11/h4-6,9,13H,2-3,7-8,10H2,1H3.
What are the key properties of methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate?
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 78991759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).