methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate

C12H16BrNO2S — CID 79833060

IUPACmethyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1Cc1csc(Br)c1
InChIInChI=1S/C12H16BrNO2S/c1-16-12(15)10-4-2-3-5-14(10)7-9-6-11(13)17-8-9/h6,8,10H,2-5,7H2,1H3/t10-/m1/s1
InChIKeyNFPGHAGQTORRJB-SNVBAGLBSA-N
MW318.24 g/mol
LogP3.04
Rot. Bonds3

About methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate

methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate (PubChem CID 79833060) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate
PubChem CID79833060
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Namemethyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1Cc1csc(Br)c1
InChIInChI=1S/C12H16BrNO2S/c1-16-12(15)10-4-2-3-5-14(10)7-9-6-11(13)17-8-9/h6,8,10H,2-5,7H2,1H3/t10-/m1/s1
InChIKeyNFPGHAGQTORRJB-SNVBAGLBSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
CID 64563360
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 62028427
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carbaldehyde
CID 62655513
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
[1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol
CID 116637681
methyl (2R)-1-[(2-bromophenyl)methyl]piperidine-2-carboxylate
CID 79833485
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 55211640
methyl 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
CID 42926266

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate (CID 79833060) is methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1Cc1csc(Br)c1.
What is the InChIKey of methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate?
The InChIKey is NFPGHAGQTORRJB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-16-12(15)10-4-2-3-5-14(10)7-9-6-11(13)17-8-9/h6,8,10H,2-5,7H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate?
methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate has a molecular weight of 318.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 79833060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).