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

C15H20F2N2O4 — CID 166466611

IUPAC(1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESC[C@@H](OC(F)F)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H20F2N2O4/c1-6(23-15(16)17)11(18)13(20)19-5-9-7-2-3-8(4-7)10(9)12(19)14(21)22/h2-3,6-12,15H,4-5,18H2,1H3,(H,21,22)/t6-,7-,8+,9-,10+,11+,12+/m1/s1
InChIKeyVEZNOQNCCQPXLM-FWNNGTBFSA-N
MW330.33 g/mol
LogP0.68
Rot. Bonds5

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

(1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (PubChem CID 166466611) has the molecular formula C15H20F2N2O4 and a molecular weight of 330.33 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
PubChem CID166466611
Molecular FormulaC15H20F2N2O4
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name(1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESC[C@@H](OC(F)F)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H20F2N2O4/c1-6(23-15(16)17)11(18)13(20)19-5-9-7-2-3-8(4-7)10(9)12(19)14(21)22/h2-3,6-12,15H,4-5,18H2,1H3,(H,21,22)/t6-,7-,8+,9-,10+,11+,12+/m1/s1
InChIKeyVEZNOQNCCQPXLM-FWNNGTBFSA-N
XLogP0.68
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The IUPAC name of (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (CID 166466611) is (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-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,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The canonical SMILES for (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is C[C@@H](OC(F)F)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The InChIKey is VEZNOQNCCQPXLM-FWNNGTBFSA-N. The full InChI is InChI=1S/C15H20F2N2O4/c1-6(23-15(16)17)11(18)13(20)19-5-9-7-2-3-8(4-7)10(9)12(19)14(21)22/h2-3,6-12,15H,4-5,18H2,1H3,(H,21,22)/t6-,7-,8+,9-,10+,11+,12+/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
(1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid has a molecular weight of 330.33 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is sourced from PubChem (CID 166466611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).