(3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide

C18H24N2O5 — CID 124797819

IUPAC(3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CO[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]21
InChIInChI=1S/C18H24N2O5/c1-22-5-4-19-18(21)14-10-23-17-9-20(8-13(14)17)7-12-2-3-15-16(6-12)25-11-24-15/h2-3,6,13-14,17H,4-5,7-11H2,1H3,(H,19,21)/t13-,14+,17-/m0/s1
InChIKeyWOBQSYVTUMGPLW-VBQJREDUSA-N
MW348.40 g/mol
LogP0.62
Rot. Bonds6

About (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide

(3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide (PubChem CID 124797819) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
PubChem CID124797819
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CO[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]21
InChIInChI=1S/C18H24N2O5/c1-22-5-4-19-18(21)14-10-23-17-9-20(8-13(14)17)7-12-2-3-15-16(6-12)25-11-24-15/h2-3,6,13-14,17H,4-5,7-11H2,1H3,(H,19,21)/t13-,14+,17-/m0/s1
InChIKeyWOBQSYVTUMGPLW-VBQJREDUSA-N
XLogP0.62
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
(2S,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461058
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 22429491
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 131650298
5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431900
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
1-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930187
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide (CID 124797819) is (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide is COCCNC(=O)[C@@H]1CO[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]21.
What is the InChIKey of (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide?
The InChIKey is WOBQSYVTUMGPLW-VBQJREDUSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-22-5-4-19-18(21)14-10-23-17-9-20(8-13(14)17)7-12-2-3-15-16(6-12)25-11-24-15/h2-3,6,13-14,17H,4-5,7-11H2,1H3,(H,19,21)/t13-,14+,17-/m0/s1.
What are the key properties of (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide?
(3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide is sourced from PubChem (CID 124797819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).