(3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H28N2O3 — CID 134690071

IUPAC(3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1cc(CN2C[C@H](N3CCOCC3)C3OCCCC32)oc1C
InChIInChI=1S/C18H28N2O3/c1-13-10-15(23-14(13)2)11-20-12-17(19-5-8-21-9-6-19)18-16(20)4-3-7-22-18/h10,16-18H,3-9,11-12H2,1-2H3/t16?,17-,18?/m0/s1
InChIKeyZOENCTOOTINXNH-ADKAHSJRSA-N
MW320.43 g/mol
LogP1.96
Rot. Bonds3

About (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 134690071) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID134690071
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1cc(CN2C[C@H](N3CCOCC3)C3OCCCC32)oc1C
InChIInChI=1S/C18H28N2O3/c1-13-10-15(23-14(13)2)11-20-12-17(19-5-8-21-9-6-19)18-16(20)4-3-7-22-18/h10,16-18H,3-9,11-12H2,1-2H3/t16?,17-,18?/m0/s1
InChIKeyZOENCTOOTINXNH-ADKAHSJRSA-N
XLogP1.96
TPSA38.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 134690071) is (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1cc(CN2C[C@H](N3CCOCC3)C3OCCCC32)oc1C.
What is the InChIKey of (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is ZOENCTOOTINXNH-ADKAHSJRSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-10-15(23-14(13)2)11-20-12-17(19-5-8-21-9-6-19)18-16(20)4-3-7-22-18/h10,16-18H,3-9,11-12H2,1-2H3/t16?,17-,18?/m0/s1.
What are the key properties of (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 320.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 134690071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).