ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C12H21NO4 — CID 11630118

IUPACethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-16-10(14)7-9(2)8-13-11(15)17-12(3,4)5/h7H,6,8H2,1-5H3,(H,13,15)/b9-7-
InChIKeySHJVWUBRIZVXGV-CLFYSBASSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds4

About ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 11630118) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID11630118
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-16-10(14)7-9(2)8-13-11(15)17-12(3,4)5/h7H,6,8H2,1-5H3,(H,13,15)/b9-7-
InChIKeySHJVWUBRIZVXGV-CLFYSBASSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
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 (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 11630118) is ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is CCOC(=O)/C=C(/C)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is SHJVWUBRIZVXGV-CLFYSBASSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-16-10(14)7-9(2)8-13-11(15)17-12(3,4)5/h7H,6,8H2,1-5H3,(H,13,15)/b9-7-.
What are the key properties of ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 11630118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).