(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid

C8H10F3NO4 — CID 129315011

IUPAC(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@H]1NC2CC1C2
InChIInChI=1S/C6H9NO2.C2HF3O2/c8-6(9)5-3-1-4(2-3)7-5;3-2(4,5)1(6)7/h3-5,7H,1-2H2,(H,8,9);(H,6,7)/t3?,4?,5-;/m0./s1
InChIKeyKVZSYDNSVLRDBE-KLOOUPEDSA-N
MW241.16 g/mol
LogP0.45
Rot. Bonds1

About (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid

(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 129315011) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID129315011
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@H]1NC2CC1C2
InChIInChI=1S/C6H9NO2.C2HF3O2/c8-6(9)5-3-1-4(2-3)7-5;3-2(4,5)1(6)7/h3-5,7H,1-2H2,(H,8,9);(H,6,7)/t3?,4?,5-;/m0./s1
InChIKeyKVZSYDNSVLRDBE-KLOOUPEDSA-N
XLogP0.45
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 129315011) is (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@H]1NC2CC1C2.
What is the InChIKey of (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KVZSYDNSVLRDBE-KLOOUPEDSA-N. The full InChI is InChI=1S/C6H9NO2.C2HF3O2/c8-6(9)5-3-1-4(2-3)7-5;3-2(4,5)1(6)7/h3-5,7H,1-2H2,(H,8,9);(H,6,7)/t3?,4?,5-;/m0./s1.
What are the key properties of (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 241.16 g/mol, XLogP of 0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129315011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).