1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid

C17H18BrNO2S — CID 4033647

IUPAC1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccsc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2S/c18-14-5-3-4-12(10-14)16(13-7-9-22-11-13)19-8-2-1-6-15(19)17(20)21/h3-5,7,9-11,15-16H,1-2,6,8H2,(H,20,21)
InChIKeyJIPPQJRCTYSDEN-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.54
Rot. Bonds4

About 1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid

1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 4033647) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
PubChem CID4033647
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccsc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2S/c18-14-5-3-4-12(10-14)16(13-7-9-22-11-13)19-8-2-1-6-15(19)17(20)21/h3-5,7,9-11,15-16H,1-2,6,8H2,(H,20,21)
InChIKeyJIPPQJRCTYSDEN-UHFFFAOYSA-N
XLogP4.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3986635
1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 5217121
1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
CID 4527685
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 3894359
1-[(3-bromophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3911548
1-[(3-bromophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4579065
1-[(5-chlorothiophen-2-yl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 5179677
1-[pyridin-2-yl(thiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5033531
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4015272

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid (CID 4033647) is 1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccsc1)c1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is JIPPQJRCTYSDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c18-14-5-3-4-12(10-14)16(13-7-9-22-11-13)19-8-2-1-6-15(19)17(20)21/h3-5,7,9-11,15-16H,1-2,6,8H2,(H,20,21).
What are the key properties of 1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 380.31 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4033647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).