4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

C14H25F3N2O5S — CID 162559554

IUPAC4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCC1(C)NC1C(N)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C14H25F3N2O5S/c1-11(2,3)13(18,9-12(4,5)19-9)10(20)24-7-6-8(15)14(16,17)25(21,22)23/h8-9,19H,6-7,18H2,1-5H3,(H,21,22,23)
InChIKeyRMHLCQIKKHIAPC-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.23
Rot. Bonds7

About 4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 162559554) has the molecular formula C14H25F3N2O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID162559554
Molecular FormulaC14H25F3N2O5S
Molecular Weight390.42 g/mol
Exact Mass390.14
IUPAC Name4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCC1(C)NC1C(N)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C14H25F3N2O5S/c1-11(2,3)13(18,9-12(4,5)19-9)10(20)24-7-6-8(15)14(16,17)25(21,22)23/h8-9,19H,6-7,18H2,1-5H3,(H,21,22,23)
InChIKeyRMHLCQIKKHIAPC-UHFFFAOYSA-N
XLogP1.23
TPSA128.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of 4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (CID 162559554) is 4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is CC1(C)NC1C(N)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is RMHLCQIKKHIAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O5S/c1-11(2,3)13(18,9-12(4,5)19-9)10(20)24-7-6-8(15)14(16,17)25(21,22)23/h8-9,19H,6-7,18H2,1-5H3,(H,21,22,23).
What are the key properties of 4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 390.42 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 162559554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).