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

C14H15FN2O2 — CID 59556949

IUPAC2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C[C@](C)(O)[C@@H]2C)ccc(C#N)c1F
InChIInChI=1S/C14H15FN2O2/c1-8-11(5-4-10(7-16)13(8)15)17-9(2)14(3,19)6-12(17)18/h4-5,9,19H,6H2,1-3H3/t9-,14-/m0/s1
InChIKeyCMVWVTBAPJKBQN-XPTSAGLGSA-N
MW262.28 g/mol
LogP1.88
Rot. Bonds1

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

2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile (PubChem CID 59556949) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
PubChem CID59556949
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C[C@](C)(O)[C@@H]2C)ccc(C#N)c1F
InChIInChI=1S/C14H15FN2O2/c1-8-11(5-4-10(7-16)13(8)15)17-9(2)14(3,19)6-12(17)18/h4-5,9,19H,6H2,1-3H3/t9-,14-/m0/s1
InChIKeyCMVWVTBAPJKBQN-XPTSAGLGSA-N
XLogP1.88
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile (CID 59556949) is 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C[C@](C)(O)[C@@H]2C)ccc(C#N)c1F.
What is the InChIKey of 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is CMVWVTBAPJKBQN-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-8-11(5-4-10(7-16)13(8)15)17-9(2)14(3,19)6-12(17)18/h4-5,9,19H,6H2,1-3H3/t9-,14-/m0/s1.
What are the key properties of 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 262.28 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 59556949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).