4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid

C10H16F3NO4 — CID 61171962

IUPAC4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-7(2)14(5-3-4-8(15)16)9(17)18-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyLZYYJHSHPNAPPR-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.26
Rot. Bonds6

About 4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid

4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid (PubChem CID 61171962) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
PubChem CID61171962
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-7(2)14(5-3-4-8(15)16)9(17)18-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyLZYYJHSHPNAPPR-UHFFFAOYSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid (CID 61171962) is 4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The InChIKey is LZYYJHSHPNAPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-7(2)14(5-3-4-8(15)16)9(17)18-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid has a molecular weight of 271.23 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 61171962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).