[2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate

C22H36N2O6 — CID 140507766

IUPAC[2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@@H]1CC[C@@H](C(=O)OC(C)(C)COC(=O)CN[C@@H](C=C)C(=O)OC(C)(C)C)N1
InChIInChI=1S/C22H36N2O6/c1-8-10-15-11-12-17(24-15)20(27)30-22(6,7)14-28-18(25)13-23-16(9-2)19(26)29-21(3,4)5/h8-9,15-17,23-24H,1-2,10-14H2,3-7H3/t15-,16+,17+/m1/s1
InChIKeyUDISGQYSWYXUMX-IKGGRYGDSA-N
MW424.54 g/mol
LogP2.03
Rot. Bonds11

About [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate

[2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 140507766) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID140507766
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name[2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@@H]1CC[C@@H](C(=O)OC(C)(C)COC(=O)CN[C@@H](C=C)C(=O)OC(C)(C)C)N1
InChIInChI=1S/C22H36N2O6/c1-8-10-15-11-12-17(24-15)20(27)30-22(6,7)14-28-18(25)13-23-16(9-2)19(26)29-21(3,4)5/h8-9,15-17,23-24H,1-2,10-14H2,3-7H3/t15-,16+,17+/m1/s1
InChIKeyUDISGQYSWYXUMX-IKGGRYGDSA-N
XLogP2.03
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate
CID 70085828
methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 57118426
2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid
CID 69353701
(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
tert-butyl 2-[[(1R)-1-cyclohexylethyl]amino]acetate
CID 81386235
tert-butyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81384159
tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
CID 166646983
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976
tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
CID 134883962
tert-butyl 2-(1-cyclopropylbutan-2-ylamino)acetate
CID 63996725
tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate
CID 10402040
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 168981103

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate (CID 140507766) is [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate is C=CC[C@@H]1CC[C@@H](C(=O)OC(C)(C)COC(=O)CN[C@@H](C=C)C(=O)OC(C)(C)C)N1.
What is the InChIKey of [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is UDISGQYSWYXUMX-IKGGRYGDSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-8-10-15-11-12-17(24-15)20(27)30-22(6,7)14-28-18(25)13-23-16(9-2)19(26)29-21(3,4)5/h8-9,15-17,23-24H,1-2,10-14H2,3-7H3/t15-,16+,17+/m1/s1.
What are the key properties of [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate?
[2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 140507766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).