3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid

C12H13F3N2O6 — CID 87189133

IUPAC3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C1C(=O)N1CCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O6/c13-12(14,15)11(23)16-4-1-2-17(3-4)8(18)5-6(9(19)20)7(5)10(21)22/h4-7H,1-3H2,(H,16,23)(H,19,20)(H,21,22)
InChIKeyOHWIBCLGPIGAIE-UHFFFAOYSA-N
MW338.24 g/mol
LogP-0.70
Rot. Bonds4

About 3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid

3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid (PubChem CID 87189133) has the molecular formula C12H13F3N2O6 and a molecular weight of 338.24 g/mol. Its IUPAC name is 3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid
PubChem CID87189133
Molecular FormulaC12H13F3N2O6
Molecular Weight338.24 g/mol
Exact Mass338.07
IUPAC Name3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C1C(=O)N1CCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O6/c13-12(14,15)11(23)16-4-1-2-17(3-4)8(18)5-6(9(19)20)7(5)10(21)22/h4-7H,1-3H2,(H,16,23)(H,19,20)(H,21,22)
InChIKeyOHWIBCLGPIGAIE-UHFFFAOYSA-N
XLogP-0.70
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid
CID 87679206
4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
CID 88546058
2,2,2-trifluoro-N-[(3R)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 58651055
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 108548655
N-[(3R)-1-tert-butylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 90438031
4-phenyl-N-[(3S)-1-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 58651083
4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 14788218
2,2,2-trifluoro-N-(1-pentan-3-ylpyrrolidin-3-yl)acetamide
CID 126576034
N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 3282424
2,2,2-trifluoro-N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 136514261
2,2,2-trifluoro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 108548737
N-[1-[(E)-3-cyclopentylbut-2-enoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108933089

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid?
The IUPAC name of 3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid (CID 87189133) is 3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for 3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid is O=C(O)C1C(C(=O)O)C1C(=O)N1CCC(NC(=O)C(F)(F)F)C1.
What is the InChIKey of 3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid?
The InChIKey is OHWIBCLGPIGAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O6/c13-12(14,15)11(23)16-4-1-2-17(3-4)8(18)5-6(9(19)20)7(5)10(21)22/h4-7H,1-3H2,(H,16,23)(H,19,20)(H,21,22).
What are the key properties of 3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid?
3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid has a molecular weight of 338.24 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 87189133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).