3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid

C12H20N2O4 — CID 83191685

IUPAC3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C1CNC(=O)C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)14(5-4-10(16)17)11(18)8-6-9(15)13-7-8/h8H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyIOPFORDZWDOQRQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.22
Rot. Bonds4

About 3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid

3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid (PubChem CID 83191685) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
PubChem CID83191685
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C1CNC(=O)C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)14(5-4-10(16)17)11(18)8-6-9(15)13-7-8/h8H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyIOPFORDZWDOQRQ-UHFFFAOYSA-N
XLogP0.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid (CID 83191685) is 3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)C1CNC(=O)C1.
What is the InChIKey of 3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid?
The InChIKey is IOPFORDZWDOQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(2,3)14(5-4-10(16)17)11(18)8-6-9(15)13-7-8/h8H,4-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid?
3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 83191685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).