butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate

C12H15F6NO5 — CID 22213596

IUPACbutyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate
SMILESCCCCOC(=O)[C@H](C(C)O)N(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H15F6NO5/c1-3-4-5-24-8(21)7(6(2)20)19(9(22)11(13,14)15)10(23)12(16,17)18/h6-7,20H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyICTHWIBABKGBDA-MLWJPKLSSA-N
MW367.24 g/mol
LogP1.56
Rot. Bonds6

About butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate

butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate (PubChem CID 22213596) has the molecular formula C12H15F6NO5 and a molecular weight of 367.24 g/mol. Its IUPAC name is butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate
PubChem CID22213596
Molecular FormulaC12H15F6NO5
Molecular Weight367.24 g/mol
Exact Mass367.09
IUPAC Namebutyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate
SMILESCCCCOC(=O)[C@H](C(C)O)N(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H15F6NO5/c1-3-4-5-24-8(21)7(6(2)20)19(9(22)11(13,14)15)10(23)12(16,17)18/h6-7,20H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyICTHWIBABKGBDA-MLWJPKLSSA-N
XLogP1.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate?
The IUPAC name of butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate (CID 22213596) is butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate.
What is the SMILES notation for butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate?
The canonical SMILES for butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate is CCCCOC(=O)[C@H](C(C)O)N(C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate?
The InChIKey is ICTHWIBABKGBDA-MLWJPKLSSA-N. The full InChI is InChI=1S/C12H15F6NO5/c1-3-4-5-24-8(21)7(6(2)20)19(9(22)11(13,14)15)10(23)12(16,17)18/h6-7,20H,3-5H2,1-2H3/t6?,7-/m0/s1.
What are the key properties of butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate?
butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate has a molecular weight of 367.24 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[bis(2,2,2-trifluoroacetyl)amino]-3-hydroxybutanoate is sourced from PubChem (CID 22213596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).