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

C19H25F3N2O6 — CID 175840824

IUPAC(1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H](OC1CC1)[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/C17H24N2O4.C2HF3O2/c1-8(23-11-4-5-11)14(18)16(20)19-7-12-9-2-3-10(6-9)13(12)15(19)17(21)22;3-2(4,5)1(6)7/h2-3,8-15H,4-7,18H2,1H3,(H,21,22);(H,6,7)/t8-,9-,10+,12-,13+,14+,15+;/m1./s1
InChIKeyQPNFMBBIJVDPGG-DIQHBGPPSA-N
MW434.41 g/mol
LogP1.25
Rot. Bonds5

About (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-cyclopropyloxybutanoyl]-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-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175840824) has the molecular formula C19H25F3N2O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-cyclopropyloxybutanoyl]-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-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175840824
Molecular FormulaC19H25F3N2O6
Molecular Weight434.41 g/mol
Exact Mass434.17
IUPAC Name(1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H](OC1CC1)[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/C17H24N2O4.C2HF3O2/c1-8(23-11-4-5-11)14(18)16(20)19-7-12-9-2-3-10(6-9)13(12)15(19)17(21)22;3-2(4,5)1(6)7/h2-3,8-15H,4-7,18H2,1H3,(H,21,22);(H,6,7)/t8-,9-,10+,12-,13+,14+,15+;/m1./s1
InChIKeyQPNFMBBIJVDPGG-DIQHBGPPSA-N
XLogP1.25
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.25
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-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466281
(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466372
(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
(1R,2R,3S,6S,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466428
methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
CID 166466486
(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466515
(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
(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466573
(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
(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466627
(1R,2S,3S,6R,7S)-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2,6-dimethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 167425123
(1R,2S,3S,6R,7S)-4-[(2S)-3-cyclopropyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 175840714

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-cyclopropyloxybutanoyl]-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-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175840824) is (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-cyclopropyloxybutanoyl]-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-cyclopropyloxybutanoyl]-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-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@@H](OC1CC1)[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-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QPNFMBBIJVDPGG-DIQHBGPPSA-N. The full InChI is InChI=1S/C17H24N2O4.C2HF3O2/c1-8(23-11-4-5-11)14(18)16(20)19-7-12-9-2-3-10(6-9)13(12)15(19)17(21)22;3-2(4,5)1(6)7/h2-3,8-15H,4-7,18H2,1H3,(H,21,22);(H,6,7)/t8-,9-,10+,12-,13+,14+,15+;/m1./s1.
What are the key properties of (1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-cyclopropyloxybutanoyl]-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-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 434.41 g/mol, XLogP of 1.25, 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-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175840824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).