(3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C18H26N2O3 — CID 124813405

IUPAC(3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccc(OC[C@@H]2CO[C@H]3CN(C4CCOCC4)C[C@@H]23)cn1
InChIInChI=1S/C18H26N2O3/c1-13-2-3-16(8-19-13)22-11-14-12-23-18-10-20(9-17(14)18)15-4-6-21-7-5-15/h2-3,8,14-15,17-18H,4-7,9-12H2,1H3/t14-,17+,18+/m1/s1
InChIKeyIIFUUQSOCRNVLY-JLSDUUJJSA-N
MW318.42 g/mol
LogP1.89
Rot. Bonds4

About (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 124813405) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID124813405
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccc(OC[C@@H]2CO[C@H]3CN(C4CCOCC4)C[C@@H]23)cn1
InChIInChI=1S/C18H26N2O3/c1-13-2-3-16(8-19-13)22-11-14-12-23-18-10-20(9-17(14)18)15-4-6-21-7-5-15/h2-3,8,14-15,17-18H,4-7,9-12H2,1H3/t14-,17+,18+/m1/s1
InChIKeyIIFUUQSOCRNVLY-JLSDUUJJSA-N
XLogP1.89
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 124813405) is (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1ccc(OC[C@@H]2CO[C@H]3CN(C4CCOCC4)C[C@@H]23)cn1.
What is the InChIKey of (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is IIFUUQSOCRNVLY-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13-2-3-16(8-19-13)22-11-14-12-23-18-10-20(9-17(14)18)15-4-6-21-7-5-15/h2-3,8,14-15,17-18H,4-7,9-12H2,1H3/t14-,17+,18+/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 318.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-[(6-methyl-3-pyridinyl)oxymethyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 124813405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).