dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate

C13H19NO6 — CID 57497952

IUPACdimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C(C)C(=O)N1CCOCC1
InChIInChI=1S/C13H19NO6/c1-9(12(16)14-4-6-20-7-5-14)10(13(17)19-3)8-11(15)18-2/h8-9H,4-7H2,1-3H3/b10-8+
InChIKeyYDNQXNXXVCPFLL-CSKARUKUSA-N
MW285.30 g/mol
LogP-0.25
Rot. Bonds4

About dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate

dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate (PubChem CID 57497952) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate
PubChem CID57497952
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namedimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C(C)C(=O)N1CCOCC1
InChIInChI=1S/C13H19NO6/c1-9(12(16)14-4-6-20-7-5-14)10(13(17)19-3)8-11(15)18-2/h8-9H,4-7H2,1-3H3/b10-8+
InChIKeyYDNQXNXXVCPFLL-CSKARUKUSA-N
XLogP-0.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 146168948
CID 146168948
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CID 176436220
CID 176436220
CID 12050762
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CID 12050763
CID 12050763
CID 20741963
CID 20741963
CID 57497940
CID 57497940
CID 57497945
CID 57497945
CID 58479385
CID 58479385
CID 59105634
CID 59105634
CID 66619049
CID 66619049
CID 76799075
CID 76799075

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate (CID 57497952) is dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate is COC(=O)/C=C(/C(=O)OC)C(C)C(=O)N1CCOCC1.
What is the InChIKey of dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate?
The InChIKey is YDNQXNXXVCPFLL-CSKARUKUSA-N. The full InChI is InChI=1S/C13H19NO6/c1-9(12(16)14-4-6-20-7-5-14)10(13(17)19-3)8-11(15)18-2/h8-9H,4-7H2,1-3H3/b10-8+.
What are the key properties of dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate?
dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate has a molecular weight of 285.30 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)but-2-enedioate is sourced from PubChem (CID 57497952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).