(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile

C11H11FN2 — CID 66691684

IUPAC(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C11H11FN2/c12-10-3-1-2-9(5-10)11-4-8(6-13)7-14-11/h1-3,5,8,11,14H,4,7H2/t8-,11-/m1/s1
InChIKeyAGSRHLJUNODUSA-LDYMZIIASA-N
MW190.22 g/mol
LogP2.00
Rot. Bonds1

About (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile

(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile (PubChem CID 66691684) has the molecular formula C11H11FN2 and a molecular weight of 190.22 g/mol. Its IUPAC name is (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile
PubChem CID66691684
Molecular FormulaC11H11FN2
Molecular Weight190.22 g/mol
Exact Mass190.09
IUPAC Name(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C11H11FN2/c12-10-3-1-2-9(5-10)11-4-8(6-13)7-14-11/h1-3,5,8,11,14H,4,7H2/t8-,11-/m1/s1
InChIKeyAGSRHLJUNODUSA-LDYMZIIASA-N
XLogP2.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile (CID 66691684) is (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile is N#C[C@@H]1CN[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile?
The InChIKey is AGSRHLJUNODUSA-LDYMZIIASA-N. The full InChI is InChI=1S/C11H11FN2/c12-10-3-1-2-9(5-10)11-4-8(6-13)7-14-11/h1-3,5,8,11,14H,4,7H2/t8-,11-/m1/s1.
What are the key properties of (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile?
(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile has a molecular weight of 190.22 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 66691684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).