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

C9H15F3N2O2 — CID 178126583

IUPAC(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](N)C(=O)N1C[C@H](OC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C9H15F3N2O2/c1-5-3-7(16-9(10,11)12)4-14(5)8(15)6(2)13/h5-7H,3-4,13H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyKBKRSRRONREOLQ-RRKCRQDMSA-N
MW240.22 g/mol
LogP0.86
Rot. Bonds2

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

(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one (PubChem CID 178126583) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one
PubChem CID178126583
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](N)C(=O)N1C[C@H](OC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C9H15F3N2O2/c1-5-3-7(16-9(10,11)12)4-14(5)8(15)6(2)13/h5-7H,3-4,13H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyKBKRSRRONREOLQ-RRKCRQDMSA-N
XLogP0.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.86
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?
The IUPAC name of (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one (CID 178126583) is (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one is C[C@@H](N)C(=O)N1C[C@H](OC(F)(F)F)C[C@@H]1C.
What is the InChIKey of (2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KBKRSRRONREOLQ-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-5-3-7(16-9(10,11)12)4-14(5)8(15)6(2)13/h5-7H,3-4,13H2,1-2H3/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?
(2R)-2-amino-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one has a molecular weight of 240.22 g/mol, XLogP of 0.86, 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 is sourced from PubChem (CID 178126583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).