1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid

C18H20BrNO3S — CID 5130194

IUPAC1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(C(c2ccc(Br)s2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C18H20BrNO3S/c1-23-13-6-4-5-12(11-13)17(15-8-9-16(19)24-15)20-10-3-2-7-14(20)18(21)22/h4-6,8-9,11,14,17H,2-3,7,10H2,1H3,(H,21,22)
InChIKeyIOVARJOWNPPAQW-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.55
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5130194) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5130194
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(C(c2ccc(Br)s2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C18H20BrNO3S/c1-23-13-6-4-5-12(11-13)17(15-8-9-16(19)24-15)20-10-3-2-7-14(20)18(21)22/h4-6,8-9,11,14,17H,2-3,7,10H2,1H3,(H,21,22)
InChIKeyIOVARJOWNPPAQW-UHFFFAOYSA-N
XLogP4.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 4009293
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4994063
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4262493
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(3-methoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3934336
1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196309
1-[(4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3368599
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219
1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032833
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3914402

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5130194) is 1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cccc(C(c2ccc(Br)s2)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is IOVARJOWNPPAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-23-13-6-4-5-12(11-13)17(15-8-9-16(19)24-15)20-10-3-2-7-14(20)18(21)22/h4-6,8-9,11,14,17H,2-3,7,10H2,1H3,(H,21,22).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 410.33 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5130194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).