(1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid

C18H25F3N2O4 — CID 166466574

IUPAC(1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C18H25F3N2O4/c1-17(2,3)13(22-16(27)18(19,20)21)14(24)23-7-10-8-4-5-9(6-8)11(10)12(23)15(25)26/h8-13H,4-7H2,1-3H3,(H,22,27)(H,25,26)/t8-,9+,10-,11+,12+,13-/m1/s1
InChIKeyNTTHKVPEDBEWDJ-NMIFLECGSA-N
MW390.40 g/mol
LogP2.04
Rot. Bonds3

About (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid

(1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid (PubChem CID 166466574) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
PubChem CID166466574
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Name(1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C18H25F3N2O4/c1-17(2,3)13(22-16(27)18(19,20)21)14(24)23-7-10-8-4-5-9(6-8)11(10)12(23)15(25)26/h8-13H,4-7H2,1-3H3,(H,22,27)(H,25,26)/t8-,9+,10-,11+,12+,13-/m1/s1
InChIKeyNTTHKVPEDBEWDJ-NMIFLECGSA-N
XLogP2.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
The IUPAC name of (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid (CID 166466574) is (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
The canonical SMILES for (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1C(=O)O.
What is the InChIKey of (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
The InChIKey is NTTHKVPEDBEWDJ-NMIFLECGSA-N. The full InChI is InChI=1S/C18H25F3N2O4/c1-17(2,3)13(22-16(27)18(19,20)21)14(24)23-7-10-8-4-5-9(6-8)11(10)12(23)15(25)26/h8-13H,4-7H2,1-3H3,(H,22,27)(H,25,26)/t8-,9+,10-,11+,12+,13-/m1/s1.
What are the key properties of (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
(1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid is sourced from PubChem (CID 166466574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).