3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C12H17F3N2O3 — CID 79811919

IUPAC3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(N)(C(=O)NC1C2CCC(C2)C1C(=O)O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-11(16,12(13,14)15)10(20)17-8-6-3-2-5(4-6)7(8)9(18)19/h5-8H,2-4,16H2,1H3,(H,17,20)(H,18,19)
InChIKeyZLCSICPUWCDEBJ-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.88
Rot. Bonds3

About 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79811919) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79811919
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(N)(C(=O)NC1C2CCC(C2)C1C(=O)O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-11(16,12(13,14)15)10(20)17-8-6-3-2-5(4-6)7(8)9(18)19/h5-8H,2-4,16H2,1H3,(H,17,20)(H,18,19)
InChIKeyZLCSICPUWCDEBJ-UHFFFAOYSA-N
XLogP0.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 79811919) is 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(N)(C(=O)NC1C2CCC(C2)C1C(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZLCSICPUWCDEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-11(16,12(13,14)15)10(20)17-8-6-3-2-5(4-6)7(8)9(18)19/h5-8H,2-4,16H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79811919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).