3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid

C12H19F3N2O4 — CID 174595246

IUPAC3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(C(N)=O)C(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N2O2.C2HF3O2/c1-6(2)8(10(11)14)9(13)7-4-3-5-12-7;3-2(4,5)1(6)7/h6-8,12H,3-5H2,1-2H3,(H2,11,14);(H,6,7)/t7-,8?;/m0./s1
InChIKeyREXLYHQECMWWMA-JPPWUZRISA-N
MW312.29 g/mol
LogP0.70
Rot. Bonds4

About 3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid

3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 174595246) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID174595246
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(C(N)=O)C(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N2O2.C2HF3O2/c1-6(2)8(10(11)14)9(13)7-4-3-5-12-7;3-2(4,5)1(6)7/h6-8,12H,3-5H2,1-2H3,(H2,11,14);(H,6,7)/t7-,8?;/m0./s1
InChIKeyREXLYHQECMWWMA-JPPWUZRISA-N
XLogP0.70
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid (CID 174595246) is 3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid is CC(C)C(C(N)=O)C(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is REXLYHQECMWWMA-JPPWUZRISA-N. The full InChI is InChI=1S/C10H18N2O2.C2HF3O2/c1-6(2)8(10(11)14)9(13)7-4-3-5-12-7;3-2(4,5)1(6)7/h6-8,12H,3-5H2,1-2H3,(H2,11,14);(H,6,7)/t7-,8?;/m0./s1.
What are the key properties of 3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid?
3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 312.29 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-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174595246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).