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

C12H22N2O3 — CID 63005181

IUPAC3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C1CCNC1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)14(7-5-10(15)16)11(17)9-4-6-13-8-9/h9,13H,4-8H2,1-3H3,(H,15,16)
InChIKeyCQVZKKMSHBFXQG-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.70
Rot. Bonds4

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

3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid (PubChem CID 63005181) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid
PubChem CID63005181
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C1CCNC1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)14(7-5-10(15)16)11(17)9-4-6-13-8-9/h9,13H,4-8H2,1-3H3,(H,15,16)
InChIKeyCQVZKKMSHBFXQG-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid (CID 63005181) is 3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)C1CCNC1.
What is the InChIKey of 3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid?
The InChIKey is CQVZKKMSHBFXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)14(7-5-10(15)16)11(17)9-4-6-13-8-9/h9,13H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid?
3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(pyrrolidine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 63005181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).