1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid

C12H17F3N2O3 — CID 115445897

IUPAC1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(C(F)(F)F)CCNC2)CCC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(4-5-16-7-11)8(18)17-6-10(9(19)20)2-1-3-10/h16H,1-7H2,(H,17,18)(H,19,20)
InChIKeyIBZWSGATHSMHSC-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.90
Rot. Bonds4

About 1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid

1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445897) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445897
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(C(F)(F)F)CCNC2)CCC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(4-5-16-7-11)8(18)17-6-10(9(19)20)2-1-3-10/h16H,1-7H2,(H,17,18)(H,19,20)
InChIKeyIBZWSGATHSMHSC-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 115445897) is 1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CNC(=O)C2(C(F)(F)F)CCNC2)CCC1.
What is the InChIKey of 1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is IBZWSGATHSMHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)11(4-5-16-7-11)8(18)17-6-10(9(19)20)2-1-3-10/h16H,1-7H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).