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

C17H23FN2O3 — CID 98897654

IUPAC(3aR,6S,6aR)-4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(Cc2ccccc2F)[C@@H]2CCO[C@H]12
InChIInChI=1S/C17H23FN2O3/c1-22-9-7-19-17(21)13-11-20(15-6-8-23-16(13)15)10-12-4-2-3-5-14(12)18/h2-5,13,15-16H,6-11H2,1H3,(H,19,21)/t13-,15+,16+/m0/s1
InChIKeyXUCLNXYISSVFAC-NUEKZKHPSA-N
MW322.38 g/mol
LogP1.18
Rot. Bonds6

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

(3aR,6S,6aR)-4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 98897654) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is (3aR,6S,6aR)-4-[(2-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-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID98897654
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name(3aR,6S,6aR)-4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(Cc2ccccc2F)[C@@H]2CCO[C@H]12
InChIInChI=1S/C17H23FN2O3/c1-22-9-7-19-17(21)13-11-20(15-6-8-23-16(13)15)10-12-4-2-3-5-14(12)18/h2-5,13,15-16H,6-11H2,1H3,(H,19,21)/t13-,15+,16+/m0/s1
InChIKeyXUCLNXYISSVFAC-NUEKZKHPSA-N
XLogP1.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-4-[(2-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-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 98897654) is (3aR,6S,6aR)-4-[(2-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-[(2-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-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is COCCNC(=O)[C@H]1CN(Cc2ccccc2F)[C@@H]2CCO[C@H]12.
What is the InChIKey of (3aR,6S,6aR)-4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is XUCLNXYISSVFAC-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-22-9-7-19-17(21)13-11-20(15-6-8-23-16(13)15)10-12-4-2-3-5-14(12)18/h2-5,13,15-16H,6-11H2,1H3,(H,19,21)/t13-,15+,16+/m0/s1.
What are the key properties of (3aR,6S,6aR)-4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6S,6aR)-4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 322.38 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 98897654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).