methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate

C11H16BrNO3 — CID 103275052

IUPACmethyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1occc1Br)C(C)C
InChIInChI=1S/C11H16BrNO3/c1-7(2)10(11(14)15-3)13-6-9-8(12)4-5-16-9/h4-5,7,10,13H,6H2,1-3H3
InChIKeyMLLKZNJOXVDTAY-UHFFFAOYSA-N
MW290.16 g/mol
LogP2.33
Rot. Bonds5

About methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate

methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate (PubChem CID 103275052) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
PubChem CID103275052
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Namemethyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1occc1Br)C(C)C
InChIInChI=1S/C11H16BrNO3/c1-7(2)10(11(14)15-3)13-6-9-8(12)4-5-16-9/h4-5,7,10,13H,6H2,1-3H3
InChIKeyMLLKZNJOXVDTAY-UHFFFAOYSA-N
XLogP2.33
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
CID 106885193
2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103237953
N-[(3-bromofuran-2-yl)methyl]-1,1-dimethoxypropan-2-amine
CID 106885364
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
3-methyl-2-[(3-methylfuran-2-yl)methylamino]butanamide
CID 103699283
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
1-(3-bromofuran-2-yl)-N-methoxymethanamine
CID 106885458
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate
CID 43452285
methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate
CID 43776105

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate (CID 103275052) is methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate is COC(=O)C(NCc1occc1Br)C(C)C.
What is the InChIKey of methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate?
The InChIKey is MLLKZNJOXVDTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3/c1-7(2)10(11(14)15-3)13-6-9-8(12)4-5-16-9/h4-5,7,10,13H,6H2,1-3H3.
What are the key properties of methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate?
methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate has a molecular weight of 290.16 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 103275052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).