1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid

C14H23NO6 — CID 67703335

IUPAC1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid
SMILESCCC1C(O)N(C(C)=O)C(C(=O)O)(C(=O)O)C1(CC)CC
InChIInChI=1S/C14H23NO6/c1-5-9-10(17)15(8(4)16)14(11(18)19,12(20)21)13(9,6-2)7-3/h9-10,17H,5-7H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyIVHPFDPJMOYPMZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.91
Rot. Bonds5

About 1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid

1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid (PubChem CID 67703335) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid.

Molecular Properties

Compound Name1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid
PubChem CID67703335
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid
SMILESCCC1C(O)N(C(C)=O)C(C(=O)O)(C(=O)O)C1(CC)CC
InChIInChI=1S/C14H23NO6/c1-5-9-10(17)15(8(4)16)14(11(18)19,12(20)21)13(9,6-2)7-3/h9-10,17H,5-7H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyIVHPFDPJMOYPMZ-UHFFFAOYSA-N
XLogP0.91
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid?
The IUPAC name of 1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid (CID 67703335) is 1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid.
What is the SMILES notation for 1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid?
The canonical SMILES for 1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid is CCC1C(O)N(C(C)=O)C(C(=O)O)(C(=O)O)C1(CC)CC.
What is the InChIKey of 1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid?
The InChIKey is IVHPFDPJMOYPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-5-9-10(17)15(8(4)16)14(11(18)19,12(20)21)13(9,6-2)7-3/h9-10,17H,5-7H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid?
1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid is sourced from PubChem (CID 67703335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).