(3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C13H18F3N3O2 — CID 99855249

IUPAC(3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCO[C@H](C)c1nccn1[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C13H18F3N3O2/c1-3-21-9(2)11-17-5-7-19(11)10-4-6-18(12(10)20)8-13(14,15)16/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-,10+/m1/s1
InChIKeyHJNXHQKKZQSFRB-ZJUUUORDSA-N
MW305.30 g/mol
LogP2.32
Rot. Bonds5

About (3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 99855249) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is (3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID99855249
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name(3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCO[C@H](C)c1nccn1[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C13H18F3N3O2/c1-3-21-9(2)11-17-5-7-19(11)10-4-6-18(12(10)20)8-13(14,15)16/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-,10+/m1/s1
InChIKeyHJNXHQKKZQSFRB-ZJUUUORDSA-N
XLogP2.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 99855249) is (3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CCO[C@H](C)c1nccn1[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of (3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is HJNXHQKKZQSFRB-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-3-21-9(2)11-17-5-7-19(11)10-4-6-18(12(10)20)8-13(14,15)16/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 305.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 99855249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).