(4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H17F3N2O2 — CID 124625414

IUPAC(4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C[C@@H](N[C@H]2CCCc3occc32)CN1CC(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)8-19-7-9(6-13(19)20)18-11-2-1-3-12-10(11)4-5-21-12/h4-5,9,11,18H,1-3,6-8H2/t9-,11+/m1/s1
InChIKeyCUBZQQDRPYLGDI-KOLCDFICSA-N
MW302.30 g/mol
LogP2.41
Rot. Bonds3

About (4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 124625414) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is (4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID124625414
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name(4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C[C@@H](N[C@H]2CCCc3occc32)CN1CC(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)8-19-7-9(6-13(19)20)18-11-2-1-3-12-10(11)4-5-21-12/h4-5,9,11,18H,1-3,6-8H2/t9-,11+/m1/s1
InChIKeyCUBZQQDRPYLGDI-KOLCDFICSA-N
XLogP2.41
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 124625414) is (4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1C[C@@H](N[C@H]2CCCc3occc32)CN1CC(F)(F)F.
What is the InChIKey of (4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is CUBZQQDRPYLGDI-KOLCDFICSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)8-19-7-9(6-13(19)20)18-11-2-1-3-12-10(11)4-5-21-12/h4-5,9,11,18H,1-3,6-8H2/t9-,11+/m1/s1.
What are the key properties of (4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 302.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 124625414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).