1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H24FNO3 — CID 119259487

IUPAC1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCCC(CC)CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H24FNO3/c1-3-5-6-11(4-2)9-12(17)16-8-7-14(15,10-16)13(18)19/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyIWCOITHVYFDDGF-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.62
Rot. Bonds7

About 1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259487) has the molecular formula C14H24FNO3 and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259487
Molecular FormulaC14H24FNO3
Molecular Weight273.35 g/mol
Exact Mass273.17
IUPAC Name1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCCC(CC)CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H24FNO3/c1-3-5-6-11(4-2)9-12(17)16-8-7-14(15,10-16)13(18)19/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyIWCOITHVYFDDGF-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259487) is 1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid is CCCCC(CC)CC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is IWCOITHVYFDDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO3/c1-3-5-6-11(4-2)9-12(17)16-8-7-14(15,10-16)13(18)19/h11H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).