4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

C18H26N2O9 — CID 145134579

IUPAC4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1C[C@@H](C(=O)N(C)C)N(C(=O)OCOC(=O)C(C)C)C1
InChIInChI=1S/C18H26N2O9/c1-11(2)17(24)27-10-28-18(25)20-9-12(8-13(20)16(23)19(3)4)29-15(22)7-6-14(21)26-5/h6-7,11-13H,8-10H2,1-5H3/b7-6+/t12?,13-/m0/s1
InChIKeyIGZPTPBWXGLADI-AEXKQJSZSA-N
MW414.41 g/mol
LogP0.08
Rot. Bonds7

About 4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 145134579) has the molecular formula C18H26N2O9 and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID145134579
Molecular FormulaC18H26N2O9
Molecular Weight414.41 g/mol
Exact Mass414.16
IUPAC Name4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1C[C@@H](C(=O)N(C)C)N(C(=O)OCOC(=O)C(C)C)C1
InChIInChI=1S/C18H26N2O9/c1-11(2)17(24)27-10-28-18(25)20-9-12(8-13(20)16(23)19(3)4)29-15(22)7-6-14(21)26-5/h6-7,11-13H,8-10H2,1-5H3/b7-6+/t12?,13-/m0/s1
InChIKeyIGZPTPBWXGLADI-AEXKQJSZSA-N
XLogP0.08
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482376
4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482194
4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482295
4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122480529
propanoyloxymethyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 87888826
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11620925
4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122480526
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67428434
4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 61170397
tert-butyl (4R)-4-methoxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126608604
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121

Frequently Asked Questions

What is the IUPAC name of 4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 145134579) is 4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC1C[C@@H](C(=O)N(C)C)N(C(=O)OCOC(=O)C(C)C)C1.
What is the InChIKey of 4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is IGZPTPBWXGLADI-AEXKQJSZSA-N. The full InChI is InChI=1S/C18H26N2O9/c1-11(2)17(24)27-10-28-18(25)20-9-12(8-13(20)16(23)19(3)4)29-15(22)7-6-14(21)26-5/h6-7,11-13H,8-10H2,1-5H3/b7-6+/t12?,13-/m0/s1.
What are the key properties of 4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 414.41 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 145134579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).