4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile

C15H16F2N2O — CID 59273037

IUPAC4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile
SMILESC[C@@H]1N(c2cc(F)c(C#N)c(F)c2)CC[C@@]1(O)C1CC1
InChIInChI=1S/C15H16F2N2O/c1-9-15(20,10-2-3-10)4-5-19(9)11-6-13(16)12(8-18)14(17)7-11/h6-7,9-10,20H,2-5H2,1H3/t9-,15-/m0/s1
InChIKeyTZKXNZAWMNFOMN-VFZGTOFNSA-N
MW278.30 g/mol
LogP2.58
Rot. Bonds2

About 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile

4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile (PubChem CID 59273037) has the molecular formula C15H16F2N2O and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile
PubChem CID59273037
Molecular FormulaC15H16F2N2O
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile
SMILESC[C@@H]1N(c2cc(F)c(C#N)c(F)c2)CC[C@@]1(O)C1CC1
InChIInChI=1S/C15H16F2N2O/c1-9-15(20,10-2-3-10)4-5-19(9)11-6-13(16)12(8-18)14(17)7-11/h6-7,9-10,20H,2-5H2,1H3/t9-,15-/m0/s1
InChIKeyTZKXNZAWMNFOMN-VFZGTOFNSA-N
XLogP2.58
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.58
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]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile (CID 59273037) is 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile is C[C@@H]1N(c2cc(F)c(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]-2,6-difluorobenzonitrile?
The InChIKey is TZKXNZAWMNFOMN-VFZGTOFNSA-N. The full InChI is InChI=1S/C15H16F2N2O/c1-9-15(20,10-2-3-10)4-5-19(9)11-6-13(16)12(8-18)14(17)7-11/h6-7,9-10,20H,2-5H2,1H3/t9-,15-/m0/s1.
What are the key properties of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile?
4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile has a molecular weight of 278.30 g/mol, XLogP of 2.58, 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]-2,6-difluorobenzonitrile is sourced from PubChem (CID 59273037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).