3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid

C15H28N2O3 — CID 83219291

IUPAC3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid
SMILESCCC1CCC(C)N1C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-6-12-8-7-11(2)17(12)14(20)16(15(3,4)5)10-9-13(18)19/h11-12H,6-10H2,1-5H3,(H,18,19)
InChIKeyXLIVNSXKBJOZOU-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.94
Rot. Bonds4

About 3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid

3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid (PubChem CID 83219291) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid
PubChem CID83219291
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid
SMILESCCC1CCC(C)N1C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-6-12-8-7-11(2)17(12)14(20)16(15(3,4)5)10-9-13(18)19/h11-12H,6-10H2,1-5H3,(H,18,19)
InChIKeyXLIVNSXKBJOZOU-UHFFFAOYSA-N
XLogP2.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid (CID 83219291) is 3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid is CCC1CCC(C)N1C(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid?
The InChIKey is XLIVNSXKBJOZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-6-12-8-7-11(2)17(12)14(20)16(15(3,4)5)10-9-13(18)19/h11-12H,6-10H2,1-5H3,(H,18,19).
What are the key properties of 3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid?
3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 83219291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).