(3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C17H25NO3 — CID 97420896

IUPAC(3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCCOC[C@]12COC[C@H]1CN(Cc1cccc(OC)c1)C2
InChIInChI=1S/C17H25NO3/c1-3-20-12-17-11-18(9-15(17)10-21-13-17)8-14-5-4-6-16(7-14)19-2/h4-7,15H,3,8-13H2,1-2H3/t15-,17-/m1/s1
InChIKeySZDQLRNAGWIFQP-NVXWUHKLSA-N
MW291.39 g/mol
LogP2.18
Rot. Bonds6

About (3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97420896) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97420896
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCCOC[C@]12COC[C@H]1CN(Cc1cccc(OC)c1)C2
InChIInChI=1S/C17H25NO3/c1-3-20-12-17-11-18(9-15(17)10-21-13-17)8-14-5-4-6-16(7-14)19-2/h4-7,15H,3,8-13H2,1-2H3/t15-,17-/m1/s1
InChIKeySZDQLRNAGWIFQP-NVXWUHKLSA-N
XLogP2.18
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-3a-(ethoxymethyl)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155830258
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
(3aR,6aS)-3a-(methoxymethyl)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124797045
(3aR,6aS)-3a-(methoxymethyl)-5-[(2-methoxy-3-pyridinyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 125187202
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023215
(3aR,6aS)-3a-(methoxymethyl)-5-[(3-methoxy-2-pyridinyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 163314167
7-[(3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97374489
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanecarboxamide
CID 97420640
[4-[(3-methoxyphenyl)methyl]-6,6-dimethylmorpholin-2-yl]methanamine
CID 114782598
(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476947
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97420896) is (3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is CCOC[C@]12COC[C@H]1CN(Cc1cccc(OC)c1)C2.
What is the InChIKey of (3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is SZDQLRNAGWIFQP-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-20-12-17-11-18(9-15(17)10-21-13-17)8-14-5-4-6-16(7-14)19-2/h4-7,15H,3,8-13H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of (3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 291.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97420896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).