ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate

C8H13NO4 — CID 141328908

IUPACethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate
SMILESC=C(CNC(=O)OC)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-4-13-7(10)6(2)5-9-8(11)12-3/h2,4-5H2,1,3H3,(H,9,11)
InChIKeyVEYFRQRKSONONG-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.46
Rot. Bonds4

About ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate

ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate (PubChem CID 141328908) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate
PubChem CID141328908
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate
SMILESC=C(CNC(=O)OC)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-4-13-7(10)6(2)5-9-8(11)12-3/h2,4-5H2,1,3H3,(H,9,11)
InChIKeyVEYFRQRKSONONG-UHFFFAOYSA-N
XLogP0.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.46
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 2-[(methoxycarbonylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate (CID 141328908) is ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate is C=C(CNC(=O)OC)C(=O)OCC.
What is the InChIKey of ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate?
The InChIKey is VEYFRQRKSONONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-13-7(10)6(2)5-9-8(11)12-3/h2,4-5H2,1,3H3,(H,9,11).
What are the key properties of ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate?
ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate has a molecular weight of 187.19 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate is sourced from PubChem (CID 141328908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).