bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid

C28H42N4O14 — CID 3062662

IUPACbis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid
SMILESC[C@@H]1CCC(=O)N1CC#CCN(C)C.C[C@@H]1CCC(=O)N1CC#CCN(C)C.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C11H18N2O.3C2H2O4/c2*1-10-6-7-11(14)13(10)9-5-4-8-12(2)3;3*3-1(4)2(5)6/h2*10H,6-9H2,1-3H3;3*(H,3,4)(H,5,6)/t2*10-;;;/m11.../s1
InChIKeySXUJRAVVQCPNAO-FWPCSCPESA-N
MW658.66 g/mol
LogP-1.41
Rot. Bonds4

About bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid

bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid (PubChem CID 3062662) has the molecular formula C28H42N4O14 and a molecular weight of 658.66 g/mol. Its IUPAC name is bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid.

Molecular Properties

Compound Namebis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid
PubChem CID3062662
Molecular FormulaC28H42N4O14
Molecular Weight658.66 g/mol
Exact Mass658.27
IUPAC Namebis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid
SMILESC[C@@H]1CCC(=O)N1CC#CCN(C)C.C[C@@H]1CCC(=O)N1CC#CCN(C)C.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C11H18N2O.3C2H2O4/c2*1-10-6-7-11(14)13(10)9-5-4-8-12(2)3;3*3-1(4)2(5)6/h2*10H,6-9H2,1-3H3;3*(H,3,4)(H,5,6)/t2*10-;;;/m11.../s1
InChIKeySXUJRAVVQCPNAO-FWPCSCPESA-N
XLogP-1.41
TPSA270.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 5-1.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
The IUPAC name of bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid (CID 3062662) is bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid.
What is the SMILES notation for bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
The canonical SMILES for bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid is C[C@@H]1CCC(=O)N1CC#CCN(C)C.C[C@@H]1CCC(=O)N1CC#CCN(C)C.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
The InChIKey is SXUJRAVVQCPNAO-FWPCSCPESA-N. The full InChI is InChI=1S/2C11H18N2O.3C2H2O4/c2*1-10-6-7-11(14)13(10)9-5-4-8-12(2)3;3*3-1(4)2(5)6/h2*10H,6-9H2,1-3H3;3*(H,3,4)(H,5,6)/t2*10-;;;/m11.../s1.
What are the key properties of bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid?
bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid has a molecular weight of 658.66 g/mol, XLogP of -1.41, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5R)-1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one);oxalic acid is sourced from PubChem (CID 3062662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).