2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C18H24N2O4 — CID 163315848

IUPAC2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCOC[C@@]12COC[C@@H]1CN(CC(=O)N1CCOc3ccccc31)C2
InChIInChI=1S/C18H24N2O4/c1-22-12-18-11-19(8-14(18)10-23-13-18)9-17(21)20-6-7-24-16-5-3-2-4-15(16)20/h2-5,14H,6-13H2,1H3/t14-,18-/m0/s1
InChIKeyDICMRPFXPGGWLE-KSSFIOAISA-N
MW332.40 g/mol
LogP1.01
Rot. Bonds4

About 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 163315848) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID163315848
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCOC[C@@]12COC[C@@H]1CN(CC(=O)N1CCOc3ccccc31)C2
InChIInChI=1S/C18H24N2O4/c1-22-12-18-11-19(8-14(18)10-23-13-18)9-17(21)20-6-7-24-16-5-3-2-4-15(16)20/h2-5,14H,6-13H2,1H3/t14-,18-/m0/s1
InChIKeyDICMRPFXPGGWLE-KSSFIOAISA-N
XLogP1.01
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone with MolForge

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Related Compounds

1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 157011056
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155911512
2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 163312846
2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 72919963
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110096
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 162630615
2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 62838358
(3aR,6aS)-3a-(methoxymethyl)-5-[(3-methoxy-2-pyridinyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 163314167
methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate
CID 170507636
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135090180
2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 154564468
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 163315848) is 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is COC[C@@]12COC[C@@H]1CN(CC(=O)N1CCOc3ccccc31)C2.
What is the InChIKey of 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is DICMRPFXPGGWLE-KSSFIOAISA-N. The full InChI is InChI=1S/C18H24N2O4/c1-22-12-18-11-19(8-14(18)10-23-13-18)9-17(21)20-6-7-24-16-5-3-2-4-15(16)20/h2-5,14H,6-13H2,1H3/t14-,18-/m0/s1.
What are the key properties of 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 332.40 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 163315848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).