4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid

C12H16BrNO4 — CID 106889571

IUPAC4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1occc1Br)C1COCC1C(=O)O
InChIInChI=1S/C12H16BrNO4/c1-2-14(5-11-9(13)3-4-18-11)10-7-17-6-8(10)12(15)16/h3-4,8,10H,2,5-7H2,1H3,(H,15,16)
InChIKeyHWVWGUPXHNRGQZ-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.96
Rot. Bonds5

About 4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid

4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid (PubChem CID 106889571) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
PubChem CID106889571
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1occc1Br)C1COCC1C(=O)O
InChIInChI=1S/C12H16BrNO4/c1-2-14(5-11-9(13)3-4-18-11)10-7-17-6-8(10)12(15)16/h3-4,8,10H,2,5-7H2,1H3,(H,15,16)
InChIKeyHWVWGUPXHNRGQZ-UHFFFAOYSA-N
XLogP1.96
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 102845149
4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid
CID 66245915
4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245299
4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66246912
4-[ethyl-[(2-methylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66246701
4-[ethyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558024
4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254018
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
4-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245722
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 81157408
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66253097

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid (CID 106889571) is 4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid is CCN(Cc1occc1Br)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is HWVWGUPXHNRGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-2-14(5-11-9(13)3-4-18-11)10-7-17-6-8(10)12(15)16/h3-4,8,10H,2,5-7H2,1H3,(H,15,16).
What are the key properties of 4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 318.17 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 106889571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).