methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate

C15H18BrNO3S — CID 78918852

IUPACmethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CSc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO3S/c1-20-15(19)11-3-2-8-17(9-11)14(18)10-21-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKeyQBBVBWXGRWQLEG-UHFFFAOYSA-N
MW372.28 g/mol
LogP2.95
Rot. Bonds4

About methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate

methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 78918852) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID78918852
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Namemethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CSc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO3S/c1-20-15(19)11-3-2-8-17(9-11)14(18)10-21-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKeyQBBVBWXGRWQLEG-UHFFFAOYSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
CID 78918831
methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate
CID 78926878
methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate
CID 78919229
2-[1-[2-(4-bromophenyl)sulfanylacetyl]piperidin-3-yl]acetic acid
CID 62690236
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146
1-[2-(4-hydroxyphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 61030828
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 78764482

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate (CID 78918852) is methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)CSc2ccc(Br)cc2)C1.
What is the InChIKey of methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is QBBVBWXGRWQLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-20-15(19)11-3-2-8-17(9-11)14(18)10-21-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate?
methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 372.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 78918852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).