(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride

C9H16ClF3N2O2 — CID 178126610

IUPAC(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1C[C@H](OC(F)(F)F)C[C@@H]1C.Cl
InChIInChI=1S/C9H15F3N2O2.ClH/c1-5-3-7(16-9(10,11)12)4-14(5)8(15)6(2)13;/h5-7H,3-4,13H2,1-2H3;1H/t5-,6+,7+;/m0./s1
InChIKeyNETBYVFFSULASL-VWZUFWLJSA-N
MW276.69 g/mol
LogP1.28
Rot. Bonds2

About (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride

(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 178126610) has the molecular formula C9H16ClF3N2O2 and a molecular weight of 276.69 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID178126610
Molecular FormulaC9H16ClF3N2O2
Molecular Weight276.69 g/mol
Exact Mass276.09
IUPAC Name(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1C[C@H](OC(F)(F)F)C[C@@H]1C.Cl
InChIInChI=1S/C9H15F3N2O2.ClH/c1-5-3-7(16-9(10,11)12)4-14(5)8(15)6(2)13;/h5-7H,3-4,13H2,1-2H3;1H/t5-,6+,7+;/m0./s1
InChIKeyNETBYVFFSULASL-VWZUFWLJSA-N
XLogP1.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 178126610) is (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride is C[C@@H](N)C(=O)N1C[C@H](OC(F)(F)F)C[C@@H]1C.Cl.
What is the InChIKey of (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is NETBYVFFSULASL-VWZUFWLJSA-N. The full InChI is InChI=1S/C9H15F3N2O2.ClH/c1-5-3-7(16-9(10,11)12)4-14(5)8(15)6(2)13;/h5-7H,3-4,13H2,1-2H3;1H/t5-,6+,7+;/m0./s1.
What are the key properties of (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride?
(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 276.69 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 178126610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).