butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate

C11H18F3NO3 — CID 607180

IUPACbutan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC(C)OC(=O)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-3-8(2)18-9(16)6-4-5-7-15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)
InChIKeyPWMDOQWUPRJMLR-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.18
Rot. Bonds7

About butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate

butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 607180) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namebutan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID607180
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namebutan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC(C)OC(=O)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-3-8(2)18-9(16)6-4-5-7-15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)
InChIKeyPWMDOQWUPRJMLR-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.18
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 butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 607180) is butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCC(C)OC(=O)CCCCNC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is PWMDOQWUPRJMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-3-8(2)18-9(16)6-4-5-7-15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17).
What are the key properties of butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 269.26 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 607180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).