methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate

C12H20N2O4 — CID 83102868

IUPACmethyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate
SMILESCCCNC(=O)C1COCCN1/C=C/C(=O)OC
InChIInChI=1S/C12H20N2O4/c1-3-5-13-12(16)10-9-18-8-7-14(10)6-4-11(15)17-2/h4,6,10H,3,5,7-9H2,1-2H3,(H,13,16)/b6-4+
InChIKeyXFBQYPCLSBUNEQ-GQCTYLIASA-N
MW256.30 g/mol
LogP-0.10
Rot. Bonds5

About methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate

methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate (PubChem CID 83102868) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate
PubChem CID83102868
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate
SMILESCCCNC(=O)C1COCCN1/C=C/C(=O)OC
InChIInChI=1S/C12H20N2O4/c1-3-5-13-12(16)10-9-18-8-7-14(10)6-4-11(15)17-2/h4,6,10H,3,5,7-9H2,1-2H3,(H,13,16)/b6-4+
InChIKeyXFBQYPCLSBUNEQ-GQCTYLIASA-N
XLogP-0.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate (CID 83102868) is methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate is CCCNC(=O)C1COCCN1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate?
The InChIKey is XFBQYPCLSBUNEQ-GQCTYLIASA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-5-13-12(16)10-9-18-8-7-14(10)6-4-11(15)17-2/h4,6,10H,3,5,7-9H2,1-2H3,(H,13,16)/b6-4+.
What are the key properties of methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate?
methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate has a molecular weight of 256.30 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(propylcarbamoyl)morpholin-4-yl]prop-2-enoate is sourced from PubChem (CID 83102868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).