2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C15H18F3N3O — CID 70672877

IUPAC2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)(C)[C@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@H]1O
InChIInChI=1S/C15H18F3N3O/c1-14(2,3)10-7-21(8-11(10)22)13-9(6-19)4-5-12(20-13)15(16,17)18/h4-5,10-11,22H,7-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyDLYYXTTXPSHMHS-WDEREUQCSA-N
MW313.32 g/mol
LogP2.82
Rot. Bonds1

About 2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 70672877) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID70672877
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)(C)[C@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@H]1O
InChIInChI=1S/C15H18F3N3O/c1-14(2,3)10-7-21(8-11(10)22)13-9(6-19)4-5-12(20-13)15(16,17)18/h4-5,10-11,22H,7-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyDLYYXTTXPSHMHS-WDEREUQCSA-N
XLogP2.82
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 70672877) is 2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile is CC(C)(C)[C@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@H]1O.
What is the InChIKey of 2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DLYYXTTXPSHMHS-WDEREUQCSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-14(2,3)10-7-21(8-11(10)22)13-9(6-19)4-5-12(20-13)15(16,17)18/h4-5,10-11,22H,7-8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 313.32 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-tert-butyl-4-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 70672877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).