1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid

C12H16BrNO5S — CID 45155975

IUPAC1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C10H14BrNOS.C2H2O4/c11-10-2-1-9(14-10)7-12-5-3-8(13)4-6-12;3-1(4)2(5)6/h1-2,8,13H,3-7H2;(H,3,4)(H,5,6)
InChIKeyMGTVELVFIGLOOY-UHFFFAOYSA-N
MW366.23 g/mol
LogP1.62
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid

1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid (PubChem CID 45155975) has the molecular formula C12H16BrNO5S and a molecular weight of 366.23 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
PubChem CID45155975
Molecular FormulaC12H16BrNO5S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C10H14BrNOS.C2H2O4/c11-10-2-1-9(14-10)7-12-5-3-8(13)4-6-12;3-1(4)2(5)6/h1-2,8,13H,3-7H2;(H,3,4)(H,5,6)
InChIKeyMGTVELVFIGLOOY-UHFFFAOYSA-N
XLogP1.62
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid (CID 45155975) is 1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid is O=C(O)C(=O)O.OC1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid?
The InChIKey is MGTVELVFIGLOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS.C2H2O4/c11-10-2-1-9(14-10)7-12-5-3-8(13)4-6-12;3-1(4)2(5)6/h1-2,8,13H,3-7H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid?
1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid has a molecular weight of 366.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid is sourced from PubChem (CID 45155975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).