3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one

C10H17F3N2O2 — CID 120501500

IUPAC3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2/c1-6(7(2)14)8(16)15-4-3-9(17,5-15)10(11,12)13/h6-7,17H,3-5,14H2,1-2H3
InChIKeyMCYKDPOANSCDDW-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.50
Rot. Bonds2

About 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one

3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one (PubChem CID 120501500) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one
PubChem CID120501500
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2/c1-6(7(2)14)8(16)15-4-3-9(17,5-15)10(11,12)13/h6-7,17H,3-5,14H2,1-2H3
InChIKeyMCYKDPOANSCDDW-UHFFFAOYSA-N
XLogP0.50
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one (CID 120501500) is 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one is CC(N)C(C)C(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one?
The InChIKey is MCYKDPOANSCDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-6(7(2)14)8(16)15-4-3-9(17,5-15)10(11,12)13/h6-7,17H,3-5,14H2,1-2H3.
What are the key properties of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one?
3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one has a molecular weight of 254.25 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 120501500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).