methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate

C9H12INO3 — CID 43786733

IUPACmethyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc(I)o1
InChIInChI=1S/C9H12INO3/c1-6(9(12)13-2)11-5-7-3-4-8(10)14-7/h3-4,6,11H,5H2,1-2H3/t6-/m0/s1
InChIKeyBIRYNRMHMFSHGX-LURJTMIESA-N
MW309.10 g/mol
LogP1.54
Rot. Bonds4

About methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate

methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate (PubChem CID 43786733) has the molecular formula C9H12INO3 and a molecular weight of 309.10 g/mol. Its IUPAC name is methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate
PubChem CID43786733
Molecular FormulaC9H12INO3
Molecular Weight309.10 g/mol
Exact Mass308.99
IUPAC Namemethyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc(I)o1
InChIInChI=1S/C9H12INO3/c1-6(9(12)13-2)11-5-7-3-4-8(10)14-7/h3-4,6,11H,5H2,1-2H3/t6-/m0/s1
InChIKeyBIRYNRMHMFSHGX-LURJTMIESA-N
XLogP1.54
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.10
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate
CID 43776105
methyl 2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanoate
CID 60780737
methyl (2S)-2-[[5-(4-fluorophenyl)furan-2-yl]methylamino]propanoate
CID 43723505
N-[(5-iodofuran-2-yl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047799
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
N-[(5-iodofuran-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 54863117
methyl (2R,3R)-3-hydroxy-2-[(5-methylfuran-2-yl)methylamino]butanoate
CID 99793360
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate (CID 43786733) is methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate is COC(=O)[C@H](C)NCc1ccc(I)o1.
What is the InChIKey of methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate?
The InChIKey is BIRYNRMHMFSHGX-LURJTMIESA-N. The full InChI is InChI=1S/C9H12INO3/c1-6(9(12)13-2)11-5-7-3-4-8(10)14-7/h3-4,6,11H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate?
methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate has a molecular weight of 309.10 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate is sourced from PubChem (CID 43786733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).