4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate

C20H27NO8 — CID 122436274

IUPAC4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C1CCN(CC(COC(=O)/C=C/C(=O)OC)COC(=O)/C=C/C(=O)OC)CC1
InChIInChI=1S/C20H27NO8/c1-15-8-10-21(11-9-15)12-16(13-28-19(24)6-4-17(22)26-2)14-29-20(25)7-5-18(23)27-3/h4-7,16H,1,8-14H2,2-3H3/b6-4+,7-5+
InChIKeyNCIDXXAGMNGKPY-YDFGWWAZSA-N
MW409.44 g/mol
LogP0.80
Rot. Bonds10

About 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122436274) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122436274
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C1CCN(CC(COC(=O)/C=C/C(=O)OC)COC(=O)/C=C/C(=O)OC)CC1
InChIInChI=1S/C20H27NO8/c1-15-8-10-21(11-9-15)12-16(13-28-19(24)6-4-17(22)26-2)14-29-20(25)7-5-18(23)27-3/h4-7,16H,1,8-14H2,2-3H3/b6-4+,7-5+
InChIKeyNCIDXXAGMNGKPY-YDFGWWAZSA-N
XLogP0.80
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126554489
4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436425
4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-(3-oxopiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436253
4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664231
4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732380
4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436314
4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242
4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436484
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732384
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate
CID 122487325

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate (CID 122436274) is 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate is C=C1CCN(CC(COC(=O)/C=C/C(=O)OC)COC(=O)/C=C/C(=O)OC)CC1.
What is the InChIKey of 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is NCIDXXAGMNGKPY-YDFGWWAZSA-N. The full InChI is InChI=1S/C20H27NO8/c1-15-8-10-21(11-9-15)12-16(13-28-19(24)6-4-17(22)26-2)14-29-20(25)7-5-18(23)27-3/h4-7,16H,1,8-14H2,2-3H3/b6-4+,7-5+.
What are the key properties of 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 409.44 g/mol, XLogP of 0.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122436274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).