tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid

C13H22F3NO4 — CID 175991630

IUPACtert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid
SMILESC=CCC[C@H](NC)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21NO2.C2HF3O2/c1-6-7-8-9(12-5)10(13)14-11(2,3)4;3-2(4,5)1(6)7/h6,9,12H,1,7-8H2,2-5H3;(H,6,7)/t9-;/m0./s1
InChIKeyDVVJNPPREJJJPS-FVGYRXGTSA-N
MW313.32 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid

tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid (PubChem CID 175991630) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid
PubChem CID175991630
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid
SMILESC=CCC[C@H](NC)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21NO2.C2HF3O2/c1-6-7-8-9(12-5)10(13)14-11(2,3)4;3-2(4,5)1(6)7/h6,9,12H,1,7-8H2,2-5H3;(H,6,7)/t9-;/m0./s1
InChIKeyDVVJNPPREJJJPS-FVGYRXGTSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid (CID 175991630) is tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid is C=CCC[C@H](NC)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid?
The InChIKey is DVVJNPPREJJJPS-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H21NO2.C2HF3O2/c1-6-7-8-9(12-5)10(13)14-11(2,3)4;3-2(4,5)1(6)7/h6,9,12H,1,7-8H2,2-5H3;(H,6,7)/t9-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid has a molecular weight of 313.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175991630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).