(E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

C18H28N2O7 — CID 145134580

IUPAC(E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC1C(=O)N1CCOCC1.COC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H22N2O3.C5H6O4/c1-10(2)12(16)15-5-3-4-11(15)13(17)14-6-8-18-9-7-14;1-9-5(8)3-2-4(6)7/h10-11H,3-9H2,1-2H3;2-3H,1H3,(H,6,7)/b;3-2+
InChIKeyITTSEFVEQAJIAW-ZPYUXNTASA-N
MW384.43 g/mol
LogP0.29
Rot. Bonds4

About (E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

(E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 145134580) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is (E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID145134580
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Name(E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC1C(=O)N1CCOCC1.COC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H22N2O3.C5H6O4/c1-10(2)12(16)15-5-3-4-11(15)13(17)14-6-8-18-9-7-14;1-9-5(8)3-2-4(6)7/h10-11H,3-9H2,1-2H3;2-3H,1H3,(H,6,7)/b;3-2+
InChIKeyITTSEFVEQAJIAW-ZPYUXNTASA-N
XLogP0.29
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methoxy-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 62474297
3-amino-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 62670176
(2R)-2-amino-4-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]pentan-1-one
CID 104903033
2-methyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 61174938
3-methyl-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 110285986
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
2-bromo-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 114328107
1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 143899507
[1-(1-aminocyclopentanecarbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 60939117
(2S,3R)-N,2-dihydroxy-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]heptanamide
CID 23520223
[1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110625802
(E)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305890

Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 145134580) is (E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one is CC(C)C(=O)N1CCCC1C(=O)N1CCOCC1.COC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ITTSEFVEQAJIAW-ZPYUXNTASA-N. The full InChI is InChI=1S/C13H22N2O3.C5H6O4/c1-10(2)12(16)15-5-3-4-11(15)13(17)14-6-8-18-9-7-14;1-9-5(8)3-2-4(6)7/h10-11H,3-9H2,1-2H3;2-3H,1H3,(H,6,7)/b;3-2+.
What are the key properties of (E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
(E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 384.43 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-4-oxobut-2-enoic acid;2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 145134580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).