4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate

C24H37NO8 — CID 122436301

IUPAC4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C24H37NO8/c1-23(2,3)32-21(28)12-10-19(26)30-17-18(16-25-14-8-7-9-15-25)31-20(27)11-13-22(29)33-24(4,5)6/h10-13,18H,7-9,14-17H2,1-6H3/b12-10+,13-11+
InChIKeySKOHXORBARTMEN-DCIPZJNNSA-N
MW467.56 g/mol
LogP2.72
Rot. Bonds9

About 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate

4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate (PubChem CID 122436301) has the molecular formula C24H37NO8 and a molecular weight of 467.56 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate
PubChem CID122436301
Molecular FormulaC24H37NO8
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Name4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C24H37NO8/c1-23(2,3)32-21(28)12-10-19(26)30-17-18(16-25-14-8-7-9-15-25)31-20(27)11-13-22(29)33-24(4,5)6/h10-13,18H,7-9,14-17H2,1-6H3/b12-10+,13-11+
InChIKeySKOHXORBARTMEN-DCIPZJNNSA-N
XLogP2.72
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 160835687
4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 122436307
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-[(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-[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
[3-piperidin-1-yl-2-(2,2,2-tribromoacetyl)oxypropyl] 2,2,2-tribromoacetate
CID 162509399
4-O-[2-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122436485
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
tert-butyl 2-(1-pyrrolidin-1-ylpropan-2-ylamino)propanoate
CID 66337589
tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate
CID 167561074
1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 122664258
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

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate (CID 122436301) is 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate is CC(C)(C)OC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate?
The InChIKey is SKOHXORBARTMEN-DCIPZJNNSA-N. The full InChI is InChI=1S/C24H37NO8/c1-23(2,3)32-21(28)12-10-19(26)30-17-18(16-25-14-8-7-9-15-25)31-20(27)11-13-22(29)33-24(4,5)6/h10-13,18H,7-9,14-17H2,1-6H3/b12-10+,13-11+.
What are the key properties of 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate?
4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate has a molecular weight of 467.56 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate is sourced from PubChem (CID 122436301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).