(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

C18H24N2O5 — CID 97461058

IUPAC(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
SMILESCOCCNC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C18H24N2O5/c1-22-7-5-19-18(21)17-9-13-14(25-17)4-6-20(13)10-12-2-3-15-16(8-12)24-11-23-15/h2-3,8,13-14,17H,4-7,9-11H2,1H3,(H,19,21)/t13-,14-,17-/m0/s1
InChIKeyUIOHAJMCBOHKIT-ZQIUZPCESA-N
MW348.40 g/mol
LogP0.91
Rot. Bonds6

About (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

(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 (PubChem CID 97461058) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97461058
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(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
SMILESCOCCNC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C18H24N2O5/c1-22-7-5-19-18(21)17-9-13-14(25-17)4-6-20(13)10-12-2-3-15-16(8-12)24-11-23-15/h2-3,8,13-14,17H,4-7,9-11H2,1H3,(H,19,21)/t13-,14-,17-/m0/s1
InChIKeyUIOHAJMCBOHKIT-ZQIUZPCESA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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

(2S,3aR,6aR)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124788949
(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461059
(2R,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843414
(3aR,5R,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461722
(3aR,5S,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97415831
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
(2S,3aR,6aR)-N-(2-methoxyethyl)-4-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155829873
(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
(3aR,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460729
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
(3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171694401
5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155861908

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2ccc3c(c2)OCO3)O1.
What is the InChIKey of (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?
The InChIKey is UIOHAJMCBOHKIT-ZQIUZPCESA-N. The full InChI is InChI=1S/C18H24N2O5/c1-22-7-5-19-18(21)17-9-13-14(25-17)4-6-20(13)10-12-2-3-15-16(8-12)24-11-23-15/h2-3,8,13-14,17H,4-7,9-11H2,1H3,(H,19,21)/t13-,14-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.40 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97461058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).