methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate

C12H19NO4 — CID 59869350

IUPACmethyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate
SMILESCCC[C@H](/C=C/C(=O)OC)NC(=O)C(=O)CC
InChIInChI=1S/C12H19NO4/c1-4-6-9(7-8-11(15)17-3)13-12(16)10(14)5-2/h7-9H,4-6H2,1-3H3,(H,13,16)/b8-7+/t9-/m1/s1
InChIKeyHZWNWNOVYWFCBI-FCZSHJHJSA-N
MW241.29 g/mol
LogP0.98
Rot. Bonds7

About methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate

methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate (PubChem CID 59869350) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate
PubChem CID59869350
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate
SMILESCCC[C@H](/C=C/C(=O)OC)NC(=O)C(=O)CC
InChIInChI=1S/C12H19NO4/c1-4-6-9(7-8-11(15)17-3)13-12(16)10(14)5-2/h7-9H,4-6H2,1-3H3,(H,13,16)/b8-7+/t9-/m1/s1
InChIKeyHZWNWNOVYWFCBI-FCZSHJHJSA-N
XLogP0.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729094
tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729102
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
methyl (E)-4-hexyldec-2-enoate
CID 129015528
methyl (E,4R)-4-methyldec-2-enoate
CID 24746221
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate
CID 10567784
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate
CID 154115140

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate?
The IUPAC name of methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate (CID 59869350) is methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate?
The canonical SMILES for methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate is CCC[C@H](/C=C/C(=O)OC)NC(=O)C(=O)CC.
What is the InChIKey of methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate?
The InChIKey is HZWNWNOVYWFCBI-FCZSHJHJSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-6-9(7-8-11(15)17-3)13-12(16)10(14)5-2/h7-9H,4-6H2,1-3H3,(H,13,16)/b8-7+/t9-/m1/s1.
What are the key properties of methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate?
methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate is sourced from PubChem (CID 59869350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).