(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid

C18H21F5N2O4 — CID 166466566

IUPAC(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESCC(C)(C)[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(F)F
InChIInChI=1S/C18H21F5N2O4/c1-16(2,3)12(24-15(29)18(21,22)23)13(26)25-6-7-8-4-5-9(17(8,19)20)10(7)11(25)14(27)28/h4-5,7-12H,6H2,1-3H3,(H,24,29)(H,27,28)/t7-,8+,9-,10-,11+,12-/m1/s1
InChIKeyPAYGGPRCOTWBCN-IXXAWXHISA-N
MW424.37 g/mol
LogP2.06
Rot. Bonds3

About (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid

(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (PubChem CID 166466566) has the molecular formula C18H21F5N2O4 and a molecular weight of 424.37 g/mol. Its IUPAC name is (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
PubChem CID166466566
Molecular FormulaC18H21F5N2O4
Molecular Weight424.37 g/mol
Exact Mass424.14
IUPAC Name(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESCC(C)(C)[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(F)F
InChIInChI=1S/C18H21F5N2O4/c1-16(2,3)12(24-15(29)18(21,22)23)13(26)25-6-7-8-4-5-9(17(8,19)20)10(7)11(25)14(27)28/h4-5,7-12H,6H2,1-3H3,(H,24,29)(H,27,28)/t7-,8+,9-,10-,11+,12-/m1/s1
InChIKeyPAYGGPRCOTWBCN-IXXAWXHISA-N
XLogP2.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-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,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The IUPAC name of (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (CID 166466566) is (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The canonical SMILES for (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is CC(C)(C)[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(F)F.
What is the InChIKey of (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The InChIKey is PAYGGPRCOTWBCN-IXXAWXHISA-N. The full InChI is InChI=1S/C18H21F5N2O4/c1-16(2,3)12(24-15(29)18(21,22)23)13(26)25-6-7-8-4-5-9(17(8,19)20)10(7)11(25)14(27)28/h4-5,7-12H,6H2,1-3H3,(H,24,29)(H,27,28)/t7-,8+,9-,10-,11+,12-/m1/s1.
What are the key properties of (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid has a molecular weight of 424.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is sourced from PubChem (CID 166466566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).