methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate

C9H15NO4 — CID 173031659

IUPACmethyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate
SMILESCCOC(=O)NC(C)=C(C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-5-14-9(12)10-7(3)6(2)8(11)13-4/h5H2,1-4H3,(H,10,12)
InChIKeyFERBQJZGLQDRPJ-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.20
Rot. Bonds3

About methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate

methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate (PubChem CID 173031659) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate
PubChem CID173031659
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate
SMILESCCOC(=O)NC(C)=C(C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-5-14-9(12)10-7(3)6(2)8(11)13-4/h5H2,1-4H3,(H,10,12)
InChIKeyFERBQJZGLQDRPJ-UHFFFAOYSA-N
XLogP1.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.20
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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Related Compounds

methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate
CID 59881195
methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate
CID 76557921
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
N-ethoxycarbonylcarbamothioate
CID 19787554
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
CID 134922200
methyl (2E)-2-(ethoxycarbonylhydrazinylidene)propanoate
CID 121226690
(ethoxycarbonylamino) 2,3-dimethylbut-2-enoate
CID 87102957
1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate
CID 91976326
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
ethyl N-hydroxycarbamate
CID 11510

Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate?
The IUPAC name of methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate (CID 173031659) is methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate?
The canonical SMILES for methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate is CCOC(=O)NC(C)=C(C)C(=O)OC.
What is the InChIKey of methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate?
The InChIKey is FERBQJZGLQDRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5-14-9(12)10-7(3)6(2)8(11)13-4/h5H2,1-4H3,(H,10,12).
What are the key properties of methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate?
methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate is sourced from PubChem (CID 173031659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).