(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;2,2,2-trifluoroacetic acid

C17H21F5N2O6 — CID 175840798

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;2,2,2-trifluoroacetic 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.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20F2N2O4.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,6-12,15H,4-5,18H2,1H3,(H,21,22);(H,6,7)/t6-,7-,8+,9-,10+,11+,12+;/m1./s1
InChIKeyBBFBSYAXOYFARC-QRWBXORTSA-N
MW444.35 g/mol
LogP1.31
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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (PubChem CID 175840798) has the molecular formula C17H21F5N2O6 and a molecular weight of 444.35 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid
PubChem CID175840798
Molecular FormulaC17H21F5N2O6
Molecular Weight444.35 g/mol
Exact Mass444.13
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;2,2,2-trifluoroacetic 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.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20F2N2O4.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,6-12,15H,4-5,18H2,1H3,(H,21,22);(H,6,7)/t6-,7-,8+,9-,10+,11+,12+;/m1./s1
InChIKeyBBFBSYAXOYFARC-QRWBXORTSA-N
XLogP1.31
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (CID 175840798) 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic 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.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is BBFBSYAXOYFARC-QRWBXORTSA-N. The full InChI is InChI=1S/C15H20F2N2O4.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,6-12,15H,4-5,18H2,1H3,(H,21,22);(H,6,7)/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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid has a molecular weight of 444.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175840798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).