1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C15H18F3N3O2 — CID 133117232

IUPAC1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESN[C@@H]1CN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C[C@H]1C1CC1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)10-3-4-13(22)20(5-10)8-14(23)21-6-11(9-1-2-9)12(19)7-21/h3-5,9,11-12H,1-2,6-8,19H2/t11-,12+/m0/s1
InChIKeyMQPIJDAKPRMVJE-NWDGAFQWSA-N
MW329.32 g/mol
LogP1.06
Rot. Bonds3

About 1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 133117232) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID133117232
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESN[C@@H]1CN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C[C@H]1C1CC1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)10-3-4-13(22)20(5-10)8-14(23)21-6-11(9-1-2-9)12(19)7-21/h3-5,9,11-12H,1-2,6-8,19H2/t11-,12+/m0/s1
InChIKeyMQPIJDAKPRMVJE-NWDGAFQWSA-N
XLogP1.06
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 133117232) is 1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is N[C@@H]1CN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C[C@H]1C1CC1.
What is the InChIKey of 1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is MQPIJDAKPRMVJE-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c16-15(17,18)10-3-4-13(22)20(5-10)8-14(23)21-6-11(9-1-2-9)12(19)7-21/h3-5,9,11-12H,1-2,6-8,19H2/t11-,12+/m0/s1.
What are the key properties of 1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 329.32 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 133117232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).