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

C24H24BrNO3S — CID 4024194

IUPAC1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Br)s1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H24BrNO3S/c25-22-14-13-21(30-22)23(26-15-7-6-11-19(26)24(27)28)18-10-4-5-12-20(18)29-16-17-8-2-1-3-9-17/h1-5,8-10,12-14,19,23H,6-7,11,15-16H2,(H,27,28)
InChIKeyVMKMONXMOPPPBA-UHFFFAOYSA-N
MW486.43 g/mol
LogP6.12
Rot. Bonds7

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

1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4024194) has the molecular formula C24H24BrNO3S and a molecular weight of 486.43 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4024194
Molecular FormulaC24H24BrNO3S
Molecular Weight486.43 g/mol
Exact Mass485.07
IUPAC Name1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Br)s1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H24BrNO3S/c25-22-14-13-21(30-22)23(26-15-7-6-11-19(26)24(27)28)18-10-4-5-12-20(18)29-16-17-8-2-1-3-9-17/h1-5,8-10,12-14,19,23H,6-7,11,15-16H2,(H,27,28)
InChIKeyVMKMONXMOPPPBA-UHFFFAOYSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3570233
1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4209340
1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5177202
1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5211715
1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4664457
1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3570235
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4022993
1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4262493
1-[(2-phenylmethoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4209343
1-[(2-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4533135
1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032833

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4024194) is 1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(Br)s1)c1ccccc1OCc1ccccc1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is VMKMONXMOPPPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO3S/c25-22-14-13-21(30-22)23(26-15-7-6-11-19(26)24(27)28)18-10-4-5-12-20(18)29-16-17-8-2-1-3-9-17/h1-5,8-10,12-14,19,23H,6-7,11,15-16H2,(H,27,28).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 486.43 g/mol, XLogP of 6.12, 7 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)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4024194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).