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

C18H22FN3O3 — CID 98895809

IUPAC(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H22FN3O3/c1-24-7-5-21-18(23)14-11-22(16-4-6-25-17(14)16)10-12-2-3-15(19)13(8-12)9-20/h2-3,8,14,16-17H,4-7,10-11H2,1H3,(H,21,23)/t14-,16+,17+/m0/s1
InChIKeyWFFHLCXAOBSPPU-USXIJHARSA-N
MW347.39 g/mol
LogP1.05
Rot. Bonds6

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

(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 98895809) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-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-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID98895809
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H22FN3O3/c1-24-7-5-21-18(23)14-11-22(16-4-6-25-17(14)16)10-12-2-3-15(19)13(8-12)9-20/h2-3,8,14,16-17H,4-7,10-11H2,1H3,(H,21,23)/t14-,16+,17+/m0/s1
InChIKeyWFFHLCXAOBSPPU-USXIJHARSA-N
XLogP1.05
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-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-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 98895809) is (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is COCCNC(=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-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is WFFHLCXAOBSPPU-USXIJHARSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-24-7-5-21-18(23)14-11-22(16-4-6-25-17(14)16)10-12-2-3-15(19)13(8-12)9-20/h2-3,8,14,16-17H,4-7,10-11H2,1H3,(H,21,23)/t14-,16+,17+/m0/s1.
What are the key properties of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 98895809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).