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

C10H14ClNO3 — CID 117240819

IUPACmethyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate
SMILESCOC(=O)C(CN(C)C)c1ccc(Cl)o1
InChIInChI=1S/C10H14ClNO3/c1-12(2)6-7(10(13)14-3)8-4-5-9(11)15-8/h4-5,7H,6H2,1-3H3
InChIKeyXNTWTHAYPWPEQG-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.75
Rot. Bonds4

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

methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate (PubChem CID 117240819) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate
PubChem CID117240819
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Namemethyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate
SMILESCOC(=O)C(CN(C)C)c1ccc(Cl)o1
InChIInChI=1S/C10H14ClNO3/c1-12(2)6-7(10(13)14-3)8-4-5-9(11)15-8/h4-5,7H,6H2,1-3H3
InChIKeyXNTWTHAYPWPEQG-UHFFFAOYSA-N
XLogP1.75
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate?
The IUPAC name of methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate (CID 117240819) is methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate.
What is the SMILES notation for methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate?
The canonical SMILES for methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate is COC(=O)C(CN(C)C)c1ccc(Cl)o1.
What is the InChIKey of methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate?
The InChIKey is XNTWTHAYPWPEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3/c1-12(2)6-7(10(13)14-3)8-4-5-9(11)15-8/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate?
methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate has a molecular weight of 231.68 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chlorofuran-2-yl)-3-(dimethylamino)propanoate is sourced from PubChem (CID 117240819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).