4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid

C11H14BrNO3S — CID 66238008

IUPAC4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccc(Br)s1)C1COCC1C(=O)O
InChIInChI=1S/C11H14BrNO3S/c1-13(4-7-2-3-10(12)17-7)9-6-16-5-8(9)11(14)15/h2-3,8-9H,4-6H2,1H3,(H,14,15)
InChIKeyGSIGNLIHBNZSBR-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.04
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66238008) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66238008
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccc(Br)s1)C1COCC1C(=O)O
InChIInChI=1S/C11H14BrNO3S/c1-13(4-7-2-3-10(12)17-7)9-6-16-5-8(9)11(14)15/h2-3,8-9H,4-6H2,1H3,(H,14,15)
InChIKeyGSIGNLIHBNZSBR-UHFFFAOYSA-N
XLogP2.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042686
4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237650
4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid
CID 66235528
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93377066
2-[(5-chlorothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042685
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
2-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927002
4-[methyl-[(4-methylcyclohexyl)methyl]amino]oxolane-3-carboxylic acid
CID 66266491
4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236613
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66265714

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66238008) is 4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid is CN(Cc1ccc(Br)s1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is GSIGNLIHBNZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-13(4-7-2-3-10(12)17-7)9-6-16-5-8(9)11(14)15/h2-3,8-9H,4-6H2,1H3,(H,14,15).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 320.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66238008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).