2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile

C15H17FN2O2 — CID 59556972

IUPAC2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C(C)(C)[C@H](O)[C@@H]2C)ccc(C#N)c1F
InChIInChI=1S/C15H17FN2O2/c1-8-11(6-5-10(7-17)12(8)16)18-9(2)13(19)15(3,4)14(18)20/h5-6,9,13,19H,1-4H3/t9-,13+/m0/s1
InChIKeyDMWXLUXCRYOGII-TVQRCGJNSA-N
MW276.31 g/mol
LogP2.13
Rot. Bonds1

About 2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile

2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile (PubChem CID 59556972) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile
PubChem CID59556972
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C(C)(C)[C@H](O)[C@@H]2C)ccc(C#N)c1F
InChIInChI=1S/C15H17FN2O2/c1-8-11(6-5-10(7-17)12(8)16)18-9(2)13(19)15(3,4)14(18)20/h5-6,9,13,19H,1-4H3/t9-,13+/m0/s1
InChIKeyDMWXLUXCRYOGII-TVQRCGJNSA-N
XLogP2.13
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile (CID 59556972) is 2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C(C)(C)[C@H](O)[C@@H]2C)ccc(C#N)c1F.
What is the InChIKey of 2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is DMWXLUXCRYOGII-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-8-11(6-5-10(7-17)12(8)16)18-9(2)13(19)15(3,4)14(18)20/h5-6,9,13,19H,1-4H3/t9-,13+/m0/s1.
What are the key properties of 2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 276.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 59556972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).