methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate

C8H13NO4 — CID 59881195

IUPACmethyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate
SMILESCOC(=O)N/C(C)=C(/C)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-5(7(10)12-3)6(2)9-8(11)13-4/h1-4H3,(H,9,11)/b6-5-
InChIKeyLHRGUGMLAOAMAO-WAYWQWQTSA-N
MW187.19 g/mol
LogP0.81
Rot. Bonds2

About methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate

methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate (PubChem CID 59881195) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate
PubChem CID59881195
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate
SMILESCOC(=O)N/C(C)=C(/C)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-5(7(10)12-3)6(2)9-8(11)13-4/h1-4H3,(H,9,11)/b6-5-
InChIKeyLHRGUGMLAOAMAO-WAYWQWQTSA-N
XLogP0.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.81
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 methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate (CID 59881195) is methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate is COC(=O)N/C(C)=C(/C)C(=O)OC.
What is the InChIKey of methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate?
The InChIKey is LHRGUGMLAOAMAO-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(7(10)12-3)6(2)9-8(11)13-4/h1-4H3,(H,9,11)/b6-5-.
What are the key properties of methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate?
methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate has a molecular weight of 187.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate is sourced from PubChem (CID 59881195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).