4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile

C15H17FN2O — CID 24986666

IUPAC4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile
SMILESC[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)C1CC1
InChIInChI=1S/C15H17FN2O/c1-10-15(19,12-3-4-12)6-7-18(10)13-5-2-11(9-17)14(16)8-13/h2,5,8,10,12,19H,3-4,6-7H2,1H3/t10-,15-/m0/s1
InChIKeyBJCOMYNRIBZVDZ-BONVTDFDSA-N
MW260.31 g/mol
LogP2.44
Rot. Bonds2

About 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile

4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile (PubChem CID 24986666) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile
PubChem CID24986666
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile
SMILESC[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)C1CC1
InChIInChI=1S/C15H17FN2O/c1-10-15(19,12-3-4-12)6-7-18(10)13-5-2-11(9-17)14(16)8-13/h2,5,8,10,12,19H,3-4,6-7H2,1H3/t10-,15-/m0/s1
InChIKeyBJCOMYNRIBZVDZ-BONVTDFDSA-N
XLogP2.44
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile (CID 24986666) is 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile is C[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)C1CC1.
What is the InChIKey of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile?
The InChIKey is BJCOMYNRIBZVDZ-BONVTDFDSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-10-15(19,12-3-4-12)6-7-18(10)13-5-2-11(9-17)14(16)8-13/h2,5,8,10,12,19H,3-4,6-7H2,1H3/t10-,15-/m0/s1.
What are the key properties of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile?
4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile has a molecular weight of 260.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 24986666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).