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

C17H21FN2O — CID 59273081

IUPAC4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile
SMILESCC(C)[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)C1CC1
InChIInChI=1S/C17H21FN2O/c1-11(2)16-17(21,13-4-5-13)7-8-20(16)14-6-3-12(10-19)15(18)9-14/h3,6,9,11,13,16,21H,4-5,7-8H2,1-2H3/t16-,17+/m0/s1
InChIKeyPJIADIKIMVHGRJ-DLBZAZTESA-N
MW288.37 g/mol
LogP3.07
Rot. Bonds3

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

4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile (PubChem CID 59273081) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile
PubChem CID59273081
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile
SMILESCC(C)[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)C1CC1
InChIInChI=1S/C17H21FN2O/c1-11(2)16-17(21,13-4-5-13)7-8-20(16)14-6-3-12(10-19)15(18)9-14/h3,6,9,11,13,16,21H,4-5,7-8H2,1-2H3/t16-,17+/m0/s1
InChIKeyPJIADIKIMVHGRJ-DLBZAZTESA-N
XLogP3.07
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.07
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-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile (CID 59273081) is 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile is CC(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-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile?
The InChIKey is PJIADIKIMVHGRJ-DLBZAZTESA-N. The full InChI is InChI=1S/C17H21FN2O/c1-11(2)16-17(21,13-4-5-13)7-8-20(16)14-6-3-12(10-19)15(18)9-14/h3,6,9,11,13,16,21H,4-5,7-8H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile?
4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile has a molecular weight of 288.37 g/mol, XLogP of 3.07, 3 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-propan-2-ylpyrrolidin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59273081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).