methyl (E)-3-morpholin-3-ylprop-2-enoate

C8H13NO3 — CID 139341875

IUPACmethyl (E)-3-morpholin-3-ylprop-2-enoate
SMILESCOC(=O)/C=C/C1COCCN1
InChIInChI=1S/C8H13NO3/c1-11-8(10)3-2-7-6-12-5-4-9-7/h2-3,7,9H,4-6H2,1H3/b3-2+
InChIKeyVYAJJBKIVXTDRS-NSCUHMNNSA-N
MW171.20 g/mol
LogP-0.30
Rot. Bonds2

About methyl (E)-3-morpholin-3-ylprop-2-enoate

methyl (E)-3-morpholin-3-ylprop-2-enoate (PubChem CID 139341875) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (E)-3-morpholin-3-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-morpholin-3-ylprop-2-enoate
PubChem CID139341875
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (E)-3-morpholin-3-ylprop-2-enoate
SMILESCOC(=O)/C=C/C1COCCN1
InChIInChI=1S/C8H13NO3/c1-11-8(10)3-2-7-6-12-5-4-9-7/h2-3,7,9H,4-6H2,1H3/b3-2+
InChIKeyVYAJJBKIVXTDRS-NSCUHMNNSA-N
XLogP-0.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.30
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 (E)-3-morpholin-3-ylprop-2-enoate?
The IUPAC name of methyl (E)-3-morpholin-3-ylprop-2-enoate (CID 139341875) is methyl (E)-3-morpholin-3-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-morpholin-3-ylprop-2-enoate?
The canonical SMILES for methyl (E)-3-morpholin-3-ylprop-2-enoate is COC(=O)/C=C/C1COCCN1.
What is the InChIKey of methyl (E)-3-morpholin-3-ylprop-2-enoate?
The InChIKey is VYAJJBKIVXTDRS-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H13NO3/c1-11-8(10)3-2-7-6-12-5-4-9-7/h2-3,7,9H,4-6H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-morpholin-3-ylprop-2-enoate?
methyl (E)-3-morpholin-3-ylprop-2-enoate has a molecular weight of 171.20 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-morpholin-3-ylprop-2-enoate is sourced from PubChem (CID 139341875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).