(2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid

C9H14F3NO5 — CID 11644759

IUPAC(2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H](N)[C@@H]1CC[C@@H](C(=O)O)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO3.C2HF3O2/c1-4(8)5-2-3-6(11-5)7(9)10;3-2(4,5)1(6)7/h4-6H,2-3,8H2,1H3,(H,9,10);(H,6,7)/t4-,5+,6+;/m1./s1
InChIKeyJRSCRAVKLSGNIJ-GAJRHLONSA-N
MW273.21 g/mol
LogP0.60
Rot. Bonds2

About (2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11644759) has the molecular formula C9H14F3NO5 and a molecular weight of 273.21 g/mol. Its IUPAC name is (2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID11644759
Molecular FormulaC9H14F3NO5
Molecular Weight273.21 g/mol
Exact Mass273.08
IUPAC Name(2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H](N)[C@@H]1CC[C@@H](C(=O)O)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO3.C2HF3O2/c1-4(8)5-2-3-6(11-5)7(9)10;3-2(4,5)1(6)7/h4-6H,2-3,8H2,1H3,(H,9,10);(H,6,7)/t4-,5+,6+;/m1./s1
InChIKeyJRSCRAVKLSGNIJ-GAJRHLONSA-N
XLogP0.60
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11644759) is (2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@@H](N)[C@@H]1CC[C@@H](C(=O)O)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JRSCRAVKLSGNIJ-GAJRHLONSA-N. The full InChI is InChI=1S/C7H13NO3.C2HF3O2/c1-4(8)5-2-3-6(11-5)7(9)10;3-2(4,5)1(6)7/h4-6H,2-3,8H2,1H3,(H,9,10);(H,6,7)/t4-,5+,6+;/m1./s1.
What are the key properties of (2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 273.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(1R)-1-aminoethyl]oxolane-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11644759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).