(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid

C9H16F3N3O5S — CID 70485424

IUPAC(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N1CCC[C@H]1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15N3O3S.C2HF3O2/c1-5(8)7(11)10-4-2-3-6(10)14(9,12)13;3-2(4,5)1(6)7/h5-6H,2-4,8H2,1H3,(H2,9,12,13);(H,6,7)/t5-,6+;/m0./s1
InChIKeyXWZOVFBBWBLIAC-RIHPBJNCSA-N
MW335.30 g/mol
LogP-0.80
Rot. Bonds2

About (2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid

(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 70485424) has the molecular formula C9H16F3N3O5S and a molecular weight of 335.30 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID70485424
Molecular FormulaC9H16F3N3O5S
Molecular Weight335.30 g/mol
Exact Mass335.08
IUPAC Name(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N1CCC[C@H]1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15N3O3S.C2HF3O2/c1-5(8)7(11)10-4-2-3-6(10)14(9,12)13;3-2(4,5)1(6)7/h5-6H,2-4,8H2,1H3,(H2,9,12,13);(H,6,7)/t5-,6+;/m0./s1
InChIKeyXWZOVFBBWBLIAC-RIHPBJNCSA-N
XLogP-0.80
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 70485424) is (2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid is C[C@H](N)C(=O)N1CCC[C@H]1S(N)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is XWZOVFBBWBLIAC-RIHPBJNCSA-N. The full InChI is InChI=1S/C7H15N3O3S.C2HF3O2/c1-5(8)7(11)10-4-2-3-6(10)14(9,12)13;3-2(4,5)1(6)7/h5-6H,2-4,8H2,1H3,(H2,9,12,13);(H,6,7)/t5-,6+;/m0./s1.
What are the key properties of (2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 335.30 g/mol, XLogP of -0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70485424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).