(1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid

C20H23F3N2O4 — CID 166466508

IUPAC(1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESC=CC1([C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)O)[C@H]2C=C[C@@H]3C2)CCC1
InChIInChI=1S/C20H23F3N2O4/c1-2-19(6-3-7-19)15(24-18(29)20(21,22)23)16(26)25-9-12-10-4-5-11(8-10)13(12)14(25)17(27)28/h2,4-5,10-15H,1,3,6-9H2,(H,24,29)(H,27,28)/t10-,11+,12-,13+,14+,15-/m1/s1
InChIKeyGTACOMQKBZKBSQ-BYGOPZEFSA-N
MW412.41 g/mol
LogP2.12
Rot. Bonds5

About (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid

(1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (PubChem CID 166466508) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
PubChem CID166466508
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name(1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESC=CC1([C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)O)[C@H]2C=C[C@@H]3C2)CCC1
InChIInChI=1S/C20H23F3N2O4/c1-2-19(6-3-7-19)15(24-18(29)20(21,22)23)16(26)25-9-12-10-4-5-11(8-10)13(12)14(25)17(27)28/h2,4-5,10-15H,1,3,6-9H2,(H,24,29)(H,27,28)/t10-,11+,12-,13+,14+,15-/m1/s1
InChIKeyGTACOMQKBZKBSQ-BYGOPZEFSA-N
XLogP2.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The IUPAC name of (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (CID 166466508) is (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The canonical SMILES for (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is C=CC1([C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)O)[C@H]2C=C[C@@H]3C2)CCC1.
What is the InChIKey of (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The InChIKey is GTACOMQKBZKBSQ-BYGOPZEFSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c1-2-19(6-3-7-19)15(24-18(29)20(21,22)23)16(26)25-9-12-10-4-5-11(8-10)13(12)14(25)17(27)28/h2,4-5,10-15H,1,3,6-9H2,(H,24,29)(H,27,28)/t10-,11+,12-,13+,14+,15-/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
(1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid has a molecular weight of 412.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is sourced from PubChem (CID 166466508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).