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

C19H21Br2NO3S — CID 4272806

IUPAC1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccc(Br)s1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C19H21Br2NO3S/c1-2-25-15-6-5-13(20)10-14(15)18(16-7-8-17(21)26-16)22-9-3-4-12(11-22)19(23)24/h5-8,10,12,18H,2-4,9,11H2,1H3,(H,23,24)
InChIKeyCAZHLQNXGODUJL-UHFFFAOYSA-N
MW503.26 g/mol
LogP5.56
Rot. Bonds6

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

1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 4272806) has the molecular formula C19H21Br2NO3S and a molecular weight of 503.26 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID4272806
Molecular FormulaC19H21Br2NO3S
Molecular Weight503.26 g/mol
Exact Mass500.96
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccc(Br)s1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C19H21Br2NO3S/c1-2-25-15-6-5-13(20)10-14(15)18(16-7-8-17(21)26-16)22-9-3-4-12(11-22)19(23)24/h5-8,10,12,18H,2-4,9,11H2,1H3,(H,23,24)
InChIKeyCAZHLQNXGODUJL-UHFFFAOYSA-N
XLogP5.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.26
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3554128
1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3535376
1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5039045
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[(5-bromothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4299523
1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4287184
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 4689029
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3935163
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 5238577
1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5169711

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 4272806) is 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid is CCOc1ccc(Br)cc1C(c1ccc(Br)s1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is CAZHLQNXGODUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2NO3S/c1-2-25-15-6-5-13(20)10-14(15)18(16-7-8-17(21)26-16)22-9-3-4-12(11-22)19(23)24/h5-8,10,12,18H,2-4,9,11H2,1H3,(H,23,24).
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 503.26 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4272806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).