1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O3 — CID 115448551

IUPAC1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNCC1(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CCC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(9(19)20)4-5-17(7-11)8(18)10(6-16)2-1-3-10/h1-7,16H2,(H,19,20)
InChIKeyUPAULEUIAFLKBI-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.98
Rot. Bonds3

About 1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 115448551) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID115448551
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNCC1(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CCC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(9(19)20)4-5-17(7-11)8(18)10(6-16)2-1-3-10/h1-7,16H2,(H,19,20)
InChIKeyUPAULEUIAFLKBI-UHFFFAOYSA-N
XLogP0.98
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 115448551) is 1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is NCC1(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UPAULEUIAFLKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)11(9(19)20)4-5-17(7-11)8(18)10(6-16)2-1-3-10/h1-7,16H2,(H,19,20).
What are the key properties of 1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115448551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).