(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid

C7H9F3N2O3 — CID 87679206

IUPAC(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-4-1-2-12(3-4)6(14)15/h4H,1-3H2,(H,11,13)(H,14,15)/t4-/m0/s1
InChIKeyUDCSJDWNZMEXSC-BYPYZUCNSA-N
MW226.15 g/mol
LogP0.42
Rot. Bonds1

About (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid

(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 87679206) has the molecular formula C7H9F3N2O3 and a molecular weight of 226.15 g/mol. Its IUPAC name is (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID87679206
Molecular FormulaC7H9F3N2O3
Molecular Weight226.15 g/mol
Exact Mass226.06
IUPAC Name(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-4-1-2-12(3-4)6(14)15/h4H,1-3H2,(H,11,13)(H,14,15)/t4-/m0/s1
InChIKeyUDCSJDWNZMEXSC-BYPYZUCNSA-N
XLogP0.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
CID 88546058
3-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid
CID 87189133
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
3-acetamidopyrrolidine-1-carboxylic acid
CID 22061271
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
(3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid
CID 126666154
(3S)-3-[[(2S)-2-aminopropanoyl]amino]pyrrolidine-1-carboxylic acid
CID 70098972
2,2,2-trifluoro-N-(1-pentan-3-ylpyrrolidin-3-yl)acetamide
CID 126576034
3-[(2-ethyl-2-hydroxybutanoyl)amino]piperidine-1-carboxylic acid
CID 138621802
3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 68960717

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid (CID 87679206) is (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](NC(=O)C(F)(F)F)C1.
What is the InChIKey of (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is UDCSJDWNZMEXSC-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-4-1-2-12(3-4)6(14)15/h4H,1-3H2,(H,11,13)(H,14,15)/t4-/m0/s1.
What are the key properties of (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 226.15 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87679206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).