(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

C11H20ClF3N2O2 — CID 119800798

IUPAC(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(O)(C(F)(F)F)C1.Cl
InChIInChI=1S/C11H19F3N2O2.ClH/c1-9(2,3)7(15)8(17)16-5-4-10(18,6-16)11(12,13)14;/h7,18H,4-6,15H2,1-3H3;1H/t7-,10?;/m1./s1
InChIKeyOXGOZCDXFJBABR-OBENABSUSA-N
MW304.74 g/mol
LogP1.31
Rot. Bonds1

About (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (PubChem CID 119800798) has the molecular formula C11H20ClF3N2O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
PubChem CID119800798
Molecular FormulaC11H20ClF3N2O2
Molecular Weight304.74 g/mol
Exact Mass304.12
IUPAC Name(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(O)(C(F)(F)F)C1.Cl
InChIInChI=1S/C11H19F3N2O2.ClH/c1-9(2,3)7(15)8(17)16-5-4-10(18,6-16)11(12,13)14;/h7,18H,4-6,15H2,1-3H3;1H/t7-,10?;/m1./s1
InChIKeyOXGOZCDXFJBABR-OBENABSUSA-N
XLogP1.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (CID 119800798) is (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCC(O)(C(F)(F)F)C1.Cl.
What is the InChIKey of (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The InChIKey is OXGOZCDXFJBABR-OBENABSUSA-N. The full InChI is InChI=1S/C11H19F3N2O2.ClH/c1-9(2,3)7(15)8(17)16-5-4-10(18,6-16)11(12,13)14;/h7,18H,4-6,15H2,1-3H3;1H/t7-,10?;/m1./s1.
What are the key properties of (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride has a molecular weight of 304.74 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is sourced from PubChem (CID 119800798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).