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

C11H16BrNO3 — CID 106885193

IUPACmethyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](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/t10-/m0/s1
InChIKeyMLLKZNJOXVDTAY-JTQLQIEISA-N
MW290.16 g/mol
LogP2.33
Rot. Bonds5

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

methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate (PubChem CID 106885193) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
PubChem CID106885193
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Namemethyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](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/t10-/m0/s1
InChIKeyMLLKZNJOXVDTAY-JTQLQIEISA-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

N-(furan-2-ylmethyl)cyclopentanamine
CID 1080489
(Furan-2-ylmethyl)(hexyl)amine
CID 4722616
((Furan-2-yl)methyl)(propan-2-yl)amine
CID 12572948
Methyl 4-[(2-furylmethyl)amino]-4-oxo-2-butenoate
CID 1820304
3-(Furan-2-ylmethylamino)-4-methoxy-4-oxobutanoic acid
CID 3721074
4-Ethoxy-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 3738653
3-(Furan-2-ylmethylamino)-4-(3-methylbut-3-enoxy)-4-oxobutanoic acid
CID 3774232
(S)-2-(3-Furan-2-ylmethyl-ureido)-3-methyl-pentanoic acid methyl ester
CID 16682484
N-Cyclohexyl-2-furanmethanamine
CID 806829
[(Furan-2-yl)methyl](2-methoxyethyl)amine
CID 4722632
methyl (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylbutanoate
CID 663783
Furan-2-ylmethyl-(4-methyl-cyclohexyl)-amine
CID 758102

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate (CID 106885193) is methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1occc1Br)C(C)C.
What is the InChIKey of methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate?
The InChIKey is MLLKZNJOXVDTAY-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate?
methyl (2S)-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 (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 106885193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).