(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

C20H25F3N2O4 — CID 175840714

IUPAC(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
SMILESCC(C)(C1CC1)[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/C20H25F3N2O4/c1-19(2,11-5-6-11)15(24-18(29)20(21,22)23)16(26)25-8-12-9-3-4-10(7-9)13(12)14(25)17(27)28/h3-4,9-15H,5-8H2,1-2H3,(H,24,29)(H,27,28)/t9-,10+,12-,13+,14+,15-/m1/s1
InChIKeyYQGBYPBCPPFTFU-QPPDSGJXSA-N
MW414.42 g/mol
LogP2.20
Rot. Bonds5

About (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

(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 (PubChem CID 175840714) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175840714
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name(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
SMILESCC(C)(C1CC1)[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/C20H25F3N2O4/c1-19(2,11-5-6-11)15(24-18(29)20(21,22)23)16(26)25-8-12-9-3-4-10(7-9)13(12)14(25)17(27)28/h3-4,9-15H,5-8H2,1-2H3,(H,24,29)(H,27,28)/t9-,10+,12-,13+,14+,15-/m1/s1
InChIKeyYQGBYPBCPPFTFU-QPPDSGJXSA-N
XLogP2.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-cyclopropyl-3-methyl-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)-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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C1CC1)[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)-3-cyclopropyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The InChIKey is YQGBYPBCPPFTFU-QPPDSGJXSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-19(2,11-5-6-11)15(24-18(29)20(21,22)23)16(26)25-8-12-9-3-4-10(7-9)13(12)14(25)17(27)28/h3-4,9-15H,5-8H2,1-2H3,(H,24,29)(H,27,28)/t9-,10+,12-,13+,14+,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175840714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).