butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C12H20F3NO3 — CID 91727813

IUPACbutyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC
InChIInChI=1S/C12H20F3NO3/c1-4-6-7-19-10(17)9(8(3)5-2)16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)/t8-,9-/m0/s1
InChIKeyRXCCQFOMEQOSMR-IUCAKERBSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds7

About butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 91727813) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namebutyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID91727813
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namebutyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC
InChIInChI=1S/C12H20F3NO3/c1-4-6-7-19-10(17)9(8(3)5-2)16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)/t8-,9-/m0/s1
InChIKeyRXCCQFOMEQOSMR-IUCAKERBSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 91727813) is butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCCCOC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC.
What is the InChIKey of butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is RXCCQFOMEQOSMR-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-4-6-7-19-10(17)9(8(3)5-2)16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)/t8-,9-/m0/s1.
What are the key properties of butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 91727813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).