methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate

C12H16ClNO3 — CID 117240782

IUPACmethyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate
SMILESCOC(=O)C(CNC1CCC1)c1ccc(Cl)o1
InChIInChI=1S/C12H16ClNO3/c1-16-12(15)9(7-14-8-3-2-4-8)10-5-6-11(13)17-10/h5-6,8-9,14H,2-4,7H2,1H3
InChIKeyUMGYXIHPKAWWDG-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.33
Rot. Bonds5

About methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate

methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate (PubChem CID 117240782) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate
PubChem CID117240782
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate
SMILESCOC(=O)C(CNC1CCC1)c1ccc(Cl)o1
InChIInChI=1S/C12H16ClNO3/c1-16-12(15)9(7-14-8-3-2-4-8)10-5-6-11(13)17-10/h5-6,8-9,14H,2-4,7H2,1H3
InChIKeyUMGYXIHPKAWWDG-UHFFFAOYSA-N
XLogP2.33
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate?
The IUPAC name of methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate (CID 117240782) is methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate.
What is the SMILES notation for methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate?
The canonical SMILES for methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate is COC(=O)C(CNC1CCC1)c1ccc(Cl)o1.
What is the InChIKey of methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate?
The InChIKey is UMGYXIHPKAWWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-16-12(15)9(7-14-8-3-2-4-8)10-5-6-11(13)17-10/h5-6,8-9,14H,2-4,7H2,1H3.
What are the key properties of methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate?
methyl 2-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate has a molecular weight of 257.72 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-(5-chlorofuran-2-yl)-3-(cyclobutylamino)propanoate is sourced from PubChem (CID 117240782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).