methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate

C11H14ClNO4 — CID 155660591

IUPACmethyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(Cc1ccco1)C(=O)Cl
InChIInChI=1S/C11H14ClNO4/c1-11(2,9(14)16-3)13(10(12)15)7-8-5-4-6-17-8/h4-6H,7H2,1-3H3
InChIKeyKKIGQTZSNOCLOP-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.39
Rot. Bonds4

About methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate

methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate (PubChem CID 155660591) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate
PubChem CID155660591
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Namemethyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(Cc1ccco1)C(=O)Cl
InChIInChI=1S/C11H14ClNO4/c1-11(2,9(14)16-3)13(10(12)15)7-8-5-4-6-17-8/h4-6H,7H2,1-3H3
InChIKeyKKIGQTZSNOCLOP-UHFFFAOYSA-N
XLogP2.39
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate (CID 155660591) is methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate is COC(=O)C(C)(C)N(Cc1ccco1)C(=O)Cl.
What is the InChIKey of methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate?
The InChIKey is KKIGQTZSNOCLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-11(2,9(14)16-3)13(10(12)15)7-8-5-4-6-17-8/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate?
methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate has a molecular weight of 259.69 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[carbonochloridoyl(furan-2-ylmethyl)amino]-2-methylpropanoate is sourced from PubChem (CID 155660591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).