(2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide

C14H16FN3O — CID 164631230

IUPAC(2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1c1cccc(F)c1C#N
InChIInChI=1S/C14H16FN3O/c1-17(2)14(19)13-7-4-8-18(13)12-6-3-5-11(15)10(12)9-16/h3,5-6,13H,4,7-8H2,1-2H3/t13-/m0/s1
InChIKeyKATBPZMEXGDHTL-ZDUSSCGKSA-N
MW261.30 g/mol
LogP1.75
Rot. Bonds2

About (2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 164631230) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is (2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID164631230
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name(2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1c1cccc(F)c1C#N
InChIInChI=1S/C14H16FN3O/c1-17(2)14(19)13-7-4-8-18(13)12-6-3-5-11(15)10(12)9-16/h3,5-6,13H,4,7-8H2,1-2H3/t13-/m0/s1
InChIKeyKATBPZMEXGDHTL-ZDUSSCGKSA-N
XLogP1.75
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide (CID 164631230) is (2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1CCCN1c1cccc(F)c1C#N.
What is the InChIKey of (2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is KATBPZMEXGDHTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-17(2)14(19)13-7-4-8-18(13)12-6-3-5-11(15)10(12)9-16/h3,5-6,13H,4,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 261.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 164631230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).