4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

C14H25NO3 — CID 113417042

IUPAC4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)N1CCC(C(C)(C)C)C1)C(=O)O
InChIInChI=1S/C14H25NO3/c1-13(2,3)10-6-7-15(9-10)11(16)8-14(4,5)12(17)18/h10H,6-9H2,1-5H3,(H,17,18)
InChIKeyKHNFLPJVLLNXQG-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.38
Rot. Bonds3

About 4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 113417042) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID113417042
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)N1CCC(C(C)(C)C)C1)C(=O)O
InChIInChI=1S/C14H25NO3/c1-13(2,3)10-6-7-15(9-10)11(16)8-14(4,5)12(17)18/h10H,6-9H2,1-5H3,(H,17,18)
InChIKeyKHNFLPJVLLNXQG-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 113417042) is 4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)N1CCC(C(C)(C)C)C1)C(=O)O.
What is the InChIKey of 4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is KHNFLPJVLLNXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-13(2,3)10-6-7-15(9-10)11(16)8-14(4,5)12(17)18/h10H,6-9H2,1-5H3,(H,17,18).
What are the key properties of 4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 113417042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).