methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate

C11H16BrNO2S — CID 59906036

IUPACmethyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NCc1ccc(Br)s1)C(C)C
InChIInChI=1S/C11H16BrNO2S/c1-7(2)10(11(14)15-3)13-6-8-4-5-9(12)16-8/h4-5,7,10,13H,6H2,1-3H3/t10-/m1/s1
InChIKeyFYIDSWAENIRJDK-SNVBAGLBSA-N
MW306.23 g/mol
LogP2.80
Rot. Bonds5

About methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate

methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate (PubChem CID 59906036) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
PubChem CID59906036
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Namemethyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NCc1ccc(Br)s1)C(C)C
InChIInChI=1S/C11H16BrNO2S/c1-7(2)10(11(14)15-3)13-6-8-4-5-9(12)16-8/h4-5,7,10,13H,6H2,1-3H3/t10-/m1/s1
InChIKeyFYIDSWAENIRJDK-SNVBAGLBSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3-bromothiophen-2-yl)methylamino]propanoate
CID 93966236
ethyl (2S)-2-[(3-bromothiophen-2-yl)methylamino]propanoate
CID 93966239
methyl (2R)-2-{[(4-methylthiophen-2-yl)methyl]amino}butanoate
CID 138964353
Methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 61347012
Ethyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 61347013
2-[(5-Bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791812
2-(5-Bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 4226681
Methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
Methyl 2-[(5-bromothiophen-2-yl)methylamino]acetate
CID 28432229
Methyl 2-[(4-bromothiophen-2-yl)methylamino]acetate
CID 28972845
Methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 43139705
methyl (2S)-2-(thiophen-2-ylmethylamino)propanoate
CID 43228547

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate (CID 59906036) is methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate is COC(=O)[C@H](NCc1ccc(Br)s1)C(C)C.
What is the InChIKey of methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate?
The InChIKey is FYIDSWAENIRJDK-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-7(2)10(11(14)15-3)13-6-8-4-5-9(12)16-8/h4-5,7,10,13H,6H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate?
methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate has a molecular weight of 306.23 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 59906036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).