1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H14F3NO3 — CID 63709595

IUPAC1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO3/c1-2-3-7(15)14-5-4-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyCVXCMXJHSFSAFM-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.65
Rot. Bonds3

About 1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709595) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709595
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO3/c1-2-3-7(15)14-5-4-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyCVXCMXJHSFSAFM-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709595) is 1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CVXCMXJHSFSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-2-3-7(15)14-5-4-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17).
What are the key properties of 1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).