5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid

C14H25NO3 — CID 54761689

IUPAC5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid
SMILESCC(CCN1CC(C(=O)O)CC1=O)CC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-10(8-14(2,3)4)5-6-15-9-11(13(17)18)7-12(15)16/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyIIEPFJABRVGNBU-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.38
Rot. Bonds5

About 5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid

5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid (PubChem CID 54761689) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid
PubChem CID54761689
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid
SMILESCC(CCN1CC(C(=O)O)CC1=O)CC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-10(8-14(2,3)4)5-6-15-9-11(13(17)18)7-12(15)16/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyIIEPFJABRVGNBU-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid (CID 54761689) is 5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid is CC(CCN1CC(C(=O)O)CC1=O)CC(C)(C)C.
What is the InChIKey of 5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IIEPFJABRVGNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-10(8-14(2,3)4)5-6-15-9-11(13(17)18)7-12(15)16/h10-11H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54761689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).