3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid

C11H14BrNO3S — CID 115248512

IUPAC3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNCCc2ccc(Br)s2)COC1
InChIInChI=1S/C11H14BrNO3S/c12-9-2-1-8(17-9)3-4-13-5-11(10(14)15)6-16-7-11/h1-2,13H,3-7H2,(H,14,15)
InChIKeyRTKNMQQFIXRWEJ-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.74
Rot. Bonds6

About 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid

3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid (PubChem CID 115248512) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid
PubChem CID115248512
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNCCc2ccc(Br)s2)COC1
InChIInChI=1S/C11H14BrNO3S/c12-9-2-1-8(17-9)3-4-13-5-11(10(14)15)6-16-7-11/h1-2,13H,3-7H2,(H,14,15)
InChIKeyRTKNMQQFIXRWEJ-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid
CID 115248278
[1-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]cyclopropyl]methanol
CID 115243640
3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248411
[1-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]cyclohexyl]methanol
CID 106042522
1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 66023531
2-[2-(5-bromothiophen-2-yl)ethylamino]-N-(cyclopropylmethyl)acetamide
CID 106047038
3-[[(4-propylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248420
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-morpholin-4-ylethanone
CID 114140427
(5-bromothiophen-2-yl)-[3-(hydroxymethyl)oxetan-3-yl]methanone
CID 116922567
N-[2-(5-bromothiophen-2-yl)ethyl]formamide
CID 106043586
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid (CID 115248512) is 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid is O=C(O)C1(CNCCc2ccc(Br)s2)COC1.
What is the InChIKey of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid?
The InChIKey is RTKNMQQFIXRWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c12-9-2-1-8(17-9)3-4-13-5-11(10(14)15)6-16-7-11/h1-2,13H,3-7H2,(H,14,15).
What are the key properties of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid?
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid has a molecular weight of 320.21 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).