[3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate

C41H64N4O12 — CID 90759722

IUPAC[3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)CN1CC(C(=O)OCC(COC(=O)C2CC(=O)N(CC(C)C)C2)(COC(=O)C2CC(=O)N(CC(C)C)C2)COC(=O)C2CC(=O)N(CC(C)C)C2)CC1=O
InChIInChI=1S/C41H64N4O12/c1-25(2)13-42-17-29(9-33(42)46)37(50)54-21-41(22-55-38(51)30-10-34(47)43(18-30)14-26(3)4,23-56-39(52)31-11-35(48)44(19-31)15-27(5)6)24-57-40(53)32-12-36(49)45(20-32)16-28(7)8/h25-32H,9-24H2,1-8H3
InChIKeyUENUOQJFDGQYLJ-UHFFFAOYSA-N
MW804.98 g/mol
LogP2.16
Rot. Bonds20

About [3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate

[3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 90759722) has the molecular formula C41H64N4O12 and a molecular weight of 804.98 g/mol. Its IUPAC name is [3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID90759722
Molecular FormulaC41H64N4O12
Molecular Weight804.98 g/mol
Exact Mass804.45
IUPAC Name[3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)CN1CC(C(=O)OCC(COC(=O)C2CC(=O)N(CC(C)C)C2)(COC(=O)C2CC(=O)N(CC(C)C)C2)COC(=O)C2CC(=O)N(CC(C)C)C2)CC1=O
InChIInChI=1S/C41H64N4O12/c1-25(2)13-42-17-29(9-33(42)46)37(50)54-21-41(22-55-38(51)30-10-34(47)43(18-30)14-26(3)4,23-56-39(52)31-11-35(48)44(19-31)15-27(5)6)24-57-40(53)32-12-36(49)45(20-32)16-28(7)8/h25-32H,9-24H2,1-8H3
InChIKeyUENUOQJFDGQYLJ-UHFFFAOYSA-N
XLogP2.16
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.98
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate (CID 90759722) is [3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate is CC(C)CN1CC(C(=O)OCC(COC(=O)C2CC(=O)N(CC(C)C)C2)(COC(=O)C2CC(=O)N(CC(C)C)C2)COC(=O)C2CC(=O)N(CC(C)C)C2)CC1=O.
What is the InChIKey of [3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UENUOQJFDGQYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N4O12/c1-25(2)13-42-17-29(9-33(42)46)37(50)54-21-41(22-55-38(51)30-10-34(47)43(18-30)14-26(3)4,23-56-39(52)31-11-35(48)44(19-31)15-27(5)6)24-57-40(53)32-12-36(49)45(20-32)16-28(7)8/h25-32H,9-24H2,1-8H3.
What are the key properties of [3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate?
[3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 804.98 g/mol, XLogP of 2.16, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxy-2,2-bis[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]propyl] 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 90759722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).