2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid

C15H21F3N2O5 — CID 166301928

IUPAC2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)COC(=O)C1NC(=O)C[C@H]1C=C[C@@H](N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O3.C2HF3O2/c1-13(2)7-18-12(17)11(13)15-10(16)6-8-3-4-9(14)5-8;3-2(4,5)1(6)7/h3-4,8-9,11H,5-7,14H2,1-2H3,(H,15,16);(H,6,7)/t8-,9+,11?;/m0./s1
InChIKeyDSNBAMNVMQYNAV-KPOITKCSSA-N
MW366.34 g/mol
LogP0.98
Rot. Bonds3

About 2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid

2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 166301928) has the molecular formula C15H21F3N2O5 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID166301928
Molecular FormulaC15H21F3N2O5
Molecular Weight366.34 g/mol
Exact Mass366.14
IUPAC Name2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)COC(=O)C1NC(=O)C[C@H]1C=C[C@@H](N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O3.C2HF3O2/c1-13(2)7-18-12(17)11(13)15-10(16)6-8-3-4-9(14)5-8;3-2(4,5)1(6)7/h3-4,8-9,11H,5-7,14H2,1-2H3,(H,15,16);(H,6,7)/t8-,9+,11?;/m0./s1
InChIKeyDSNBAMNVMQYNAV-KPOITKCSSA-N
XLogP0.98
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 166301928) is 2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid is CC1(C)COC(=O)C1NC(=O)C[C@H]1C=C[C@@H](N)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is DSNBAMNVMQYNAV-KPOITKCSSA-N. The full InChI is InChI=1S/C13H20N2O3.C2HF3O2/c1-13(2)7-18-12(17)11(13)15-10(16)6-8-3-4-9(14)5-8;3-2(4,5)1(6)7/h3-4,8-9,11H,5-7,14H2,1-2H3,(H,15,16);(H,6,7)/t8-,9+,11?;/m0./s1.
What are the key properties of 2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid?
2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 366.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-(4,4-dimethyl-2-oxooxolan-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166301928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).