(3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C7H11F3N2O3 — CID 68647412

IUPAC(3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2O.C2HF3O2/c6-5(8)4-1-2-7-3-4;3-2(4,5)1(6)7/h4,7H,1-3H2,(H2,6,8);(H,6,7)/t4-;/m0./s1
InChIKeyNIIQPQLUVJAJNN-WCCKRBBISA-N
MW228.17 g/mol
LogP-0.29
Rot. Bonds1

About (3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68647412) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is (3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68647412
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name(3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2O.C2HF3O2/c6-5(8)4-1-2-7-3-4;3-2(4,5)1(6)7/h4,7H,1-3H2,(H2,6,8);(H,6,7)/t4-;/m0./s1
InChIKeyNIIQPQLUVJAJNN-WCCKRBBISA-N
XLogP-0.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68647412) is (3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)[C@H]1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NIIQPQLUVJAJNN-WCCKRBBISA-N. The full InChI is InChI=1S/C5H10N2O.C2HF3O2/c6-5(8)4-1-2-7-3-4;3-2(4,5)1(6)7/h4,7H,1-3H2,(H2,6,8);(H,6,7)/t4-;/m0./s1.
What are the key properties of (3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 228.17 g/mol, XLogP of -0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68647412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).