(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C18H21N3O4 — CID 124809898

IUPAC(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCc1nnc(C[C@@]23COC[C@@H]2CN(Cc2ccc4c(c2)OCO4)C3)o1
InChIInChI=1S/C18H21N3O4/c1-12-19-20-17(25-12)5-18-9-21(7-14(18)8-22-10-18)6-13-2-3-15-16(4-13)24-11-23-15/h2-4,14H,5-11H2,1H3/t14-,18+/m0/s1
InChIKeyPYVCMSNNFPCINC-KBXCAEBGSA-N
MW343.38 g/mol
LogP1.80
Rot. Bonds4

About (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 124809898) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID124809898
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCc1nnc(C[C@@]23COC[C@@H]2CN(Cc2ccc4c(c2)OCO4)C3)o1
InChIInChI=1S/C18H21N3O4/c1-12-19-20-17(25-12)5-18-9-21(7-14(18)8-22-10-18)6-13-2-3-15-16(4-13)24-11-23-15/h2-4,14H,5-11H2,1H3/t14-,18+/m0/s1
InChIKeyPYVCMSNNFPCINC-KBXCAEBGSA-N
XLogP1.80
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole with MolForge

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Related Compounds

(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155846003
(3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97475850
1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97422339
7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane
CID 46889877
1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 97420484
2-(1,3-benzodioxol-5-yl)-N-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl]acetamide
CID 166621989
(3aR,6aS)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(2-methoxy-3-pyridinyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124789302
(3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97474891
2-[(3aR,6aS)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylacetamide
CID 124807506
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022463
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 124809898) is (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is Cc1nnc(C[C@@]23COC[C@@H]2CN(Cc2ccc4c(c2)OCO4)C3)o1.
What is the InChIKey of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is PYVCMSNNFPCINC-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-19-20-17(25-12)5-18-9-21(7-14(18)8-22-10-18)6-13-2-3-15-16(4-13)24-11-23-15/h2-4,14H,5-11H2,1H3/t14-,18+/m0/s1.
What are the key properties of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 343.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 124809898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).