ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate

C9H14F3NO2 — CID 129451971

IUPACethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@H](NC1CC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-2-15-8(14)5-7(9(10,11)12)13-6-3-4-6/h6-7,13H,2-5H2,1H3/t7-/m0/s1
InChIKeyRGSAXAGVWSEZDG-ZETCQYMHSA-N
MW225.21 g/mol
LogP1.62
Rot. Bonds5

About ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate

ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate (PubChem CID 129451971) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate
PubChem CID129451971
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Nameethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@H](NC1CC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-2-15-8(14)5-7(9(10,11)12)13-6-3-4-6/h6-7,13H,2-5H2,1H3/t7-/m0/s1
InChIKeyRGSAXAGVWSEZDG-ZETCQYMHSA-N
XLogP1.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate (CID 129451971) is ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate is CCOC(=O)C[C@H](NC1CC1)C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate?
The InChIKey is RGSAXAGVWSEZDG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-2-15-8(14)5-7(9(10,11)12)13-6-3-4-6/h6-7,13H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate?
ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate has a molecular weight of 225.21 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(cyclopropylamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 129451971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).