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

C17H19F5N2O5 — CID 166466405

IUPAC(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESC[C@@H](OC(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H19F5N2O5/c1-6(29-16(18)19)11(23-15(28)17(20,21)22)13(25)24-5-9-7-2-3-8(4-7)10(9)12(24)14(26)27/h2-3,6-12,16H,4-5H2,1H3,(H,23,28)(H,26,27)/t6-,7-,8+,9-,10+,11+,12+/m1/s1
InChIKeyXMVWMNLDWIEXEI-FWNNGTBFSA-N
MW426.34 g/mol
LogP1.39
Rot. Bonds6

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

(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (PubChem CID 166466405) has the molecular formula C17H19F5N2O5 and a molecular weight of 426.34 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
PubChem CID166466405
Molecular FormulaC17H19F5N2O5
Molecular Weight426.34 g/mol
Exact Mass426.12
IUPAC Name(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESC[C@@H](OC(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H19F5N2O5/c1-6(29-16(18)19)11(23-15(28)17(20,21)22)13(25)24-5-9-7-2-3-8(4-7)10(9)12(24)14(26)27/h2-3,6-12,16H,4-5H2,1H3,(H,23,28)(H,26,27)/t6-,7-,8+,9-,10+,11+,12+/m1/s1
InChIKeyXMVWMNLDWIEXEI-FWNNGTBFSA-N
XLogP1.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (CID 166466405) is (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is C[C@@H](OC(F)F)[C@H](NC(=O)C(F)(F)F)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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The InChIKey is XMVWMNLDWIEXEI-FWNNGTBFSA-N. The full InChI is InChI=1S/C17H19F5N2O5/c1-6(29-16(18)19)11(23-15(28)17(20,21)22)13(25)24-5-9-7-2-3-8(4-7)10(9)12(24)14(26)27/h2-3,6-12,16H,4-5H2,1H3,(H,23,28)(H,26,27)/t6-,7-,8+,9-,10+,11+,12+/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid has a molecular weight of 426.34 g/mol, XLogP of 1.39, 6 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)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is sourced from PubChem (CID 166466405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).