(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

C17H20FN3O2 — CID 98895182

IUPAC(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCN(C)C(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C17H20FN3O2/c1-20(2)17(22)13-10-21(15-5-6-23-16(13)15)9-11-3-4-14(18)12(7-11)8-19/h3-4,7,13,15-16H,5-6,9-10H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyRBUZDTZGEKTJKU-NUEKZKHPSA-N
MW317.36 g/mol
LogP1.37
Rot. Bonds3

About (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 98895182) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID98895182
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCN(C)C(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C17H20FN3O2/c1-20(2)17(22)13-10-21(15-5-6-23-16(13)15)9-11-3-4-14(18)12(7-11)8-19/h3-4,7,13,15-16H,5-6,9-10H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyRBUZDTZGEKTJKU-NUEKZKHPSA-N
XLogP1.37
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 98895182) is (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is CN(C)C(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12.
What is the InChIKey of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is RBUZDTZGEKTJKU-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-20(2)17(22)13-10-21(15-5-6-23-16(13)15)9-11-3-4-14(18)12(7-11)8-19/h3-4,7,13,15-16H,5-6,9-10H2,1-2H3/t13-,15+,16+/m0/s1.
What are the key properties of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 317.36 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 98895182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).