ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C11H19NO4 — CID 102101774

IUPACethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-6-15-9(13)8(2)7-12-10(14)16-11(3,4)5/h7H,6H2,1-5H3,(H,12,14)/b8-7+
InChIKeyNMNTYHYTBYLXNZ-BQYQJAHWSA-N
MW229.28 g/mol
LogP1.98
Rot. Bonds3

About ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 102101774) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID102101774
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-6-15-9(13)8(2)7-12-10(14)16-11(3,4)5/h7H,6H2,1-5H3,(H,12,14)/b8-7+
InChIKeyNMNTYHYTBYLXNZ-BQYQJAHWSA-N
XLogP1.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.98
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

ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
CID 58186857
CID 58186857
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10688098
ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate
CID 171480672
CID 173374970
CID 173374970
azane;ethyl 2,4,4-trimethylpent-2-enoate
CID 175378002
7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate
CID 102565669
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
ethyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 11336027

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 102101774) is ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is CCOC(=O)/C(C)=C/NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is NMNTYHYTBYLXNZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-15-9(13)8(2)7-12-10(14)16-11(3,4)5/h7H,6H2,1-5H3,(H,12,14)/b8-7+.
What are the key properties of ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 102101774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).