ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate

C10H17NO4 — CID 11252888

IUPACethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)NC(=O)OCC
InChIInChI=1S/C10H17NO4/c1-5-14-9(12)7(3)8(4)11-10(13)15-6-2/h8H,3,5-6H2,1-2,4H3,(H,11,13)
InChIKeyXGAJYVLBOCAXGT-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.24
Rot. Bonds5

About ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate

ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate (PubChem CID 11252888) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate
PubChem CID11252888
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)NC(=O)OCC
InChIInChI=1S/C10H17NO4/c1-5-14-9(12)7(3)8(4)11-10(13)15-6-2/h8H,3,5-6H2,1-2,4H3,(H,11,13)
InChIKeyXGAJYVLBOCAXGT-UHFFFAOYSA-N
XLogP1.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate?
The IUPAC name of ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate (CID 11252888) is ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)NC(=O)OCC.
What is the InChIKey of ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate?
The InChIKey is XGAJYVLBOCAXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-14-9(12)7(3)8(4)11-10(13)15-6-2/h8H,3,5-6H2,1-2,4H3,(H,11,13).
What are the key properties of ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate?
ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate has a molecular weight of 215.25 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethoxycarbonylamino)-2-methylidenebutanoate is sourced from PubChem (CID 11252888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).