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

C34H52N4O12 — CID 173112698

IUPAC2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)C.CN1CC(C(=O)OCC(COC(=O)C2CC(=O)N(C)C2)(COC(=O)C2CC(=O)N(C)C2)COC(=O)C2CC(=O)N(C)C2)CC1=O
InChIInChI=1S/C29H40N4O12.C5H12/c1-30-9-17(5-21(30)34)25(38)42-13-29(14-43-26(39)18-6-22(35)31(2)10-18,15-44-27(40)19-7-23(36)32(3)11-19)16-45-28(41)20-8-24(37)33(4)12-20;1-5(2,3)4/h17-20H,5-16H2,1-4H3;1-4H3
InChIKeyFDUNHKXKFRHAQT-UHFFFAOYSA-N
MW708.81 g/mol
LogP0.11
Rot. Bonds12

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

2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 173112698) has the molecular formula C34H52N4O12 and a molecular weight of 708.81 g/mol. Its IUPAC name is 2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate
PubChem CID173112698
Molecular FormulaC34H52N4O12
Molecular Weight708.81 g/mol
Exact Mass708.36
IUPAC Name2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)C.CN1CC(C(=O)OCC(COC(=O)C2CC(=O)N(C)C2)(COC(=O)C2CC(=O)N(C)C2)COC(=O)C2CC(=O)N(C)C2)CC1=O
InChIInChI=1S/C29H40N4O12.C5H12/c1-30-9-17(5-21(30)34)25(38)42-13-29(14-43-26(39)18-6-22(35)31(2)10-18,15-44-27(40)19-7-23(36)32(3)11-19)16-45-28(41)20-8-24(37)33(4)12-20;1-5(2,3)4/h17-20H,5-16H2,1-4H3;1-4H3
InChIKeyFDUNHKXKFRHAQT-UHFFFAOYSA-N
XLogP0.11
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

1-methyl-5-oxopyrrolidine-3-carboxamide
CID 541476
2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
CID 54759486
tert-butyl 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 20594915
N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 79382298
N-(2-methoxyethoxy)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 79676055
tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate
CID 80703356
octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 63655372
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568
(2-methyl-2-phenylpropyl) (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 97010220
[5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate
CID 94815429

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate (CID 173112698) is 2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate is CC(C)(C)C.CN1CC(C(=O)OCC(COC(=O)C2CC(=O)N(C)C2)(COC(=O)C2CC(=O)N(C)C2)COC(=O)C2CC(=O)N(C)C2)CC1=O.
What is the InChIKey of 2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FDUNHKXKFRHAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O12.C5H12/c1-30-9-17(5-21(30)34)25(38)42-13-29(14-43-26(39)18-6-22(35)31(2)10-18,15-44-27(40)19-7-23(36)32(3)11-19)16-45-28(41)20-8-24(37)33(4)12-20;1-5(2,3)4/h17-20H,5-16H2,1-4H3;1-4H3.
What are the key properties of 2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate?
2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 708.81 g/mol, XLogP of 0.11, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 173112698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).