[(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone

C18H24N2O3 — CID 124786962

IUPAC[(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@@H]1COC[C@@H]2CN(c3ccccc3)C[C@@H]21)N1CCCCO1
InChIInChI=1S/C18H24N2O3/c21-18(20-8-4-5-9-23-20)17-13-22-12-14-10-19(11-16(14)17)15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13H2/t14-,16-,17+/m0/s1
InChIKeyGHYYLCRGZMSTAW-BHYGNILZSA-N
MW316.40 g/mol
LogP1.94
Rot. Bonds2

About [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone

[(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone (PubChem CID 124786962) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
PubChem CID124786962
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@@H]1COC[C@@H]2CN(c3ccccc3)C[C@@H]21)N1CCCCO1
InChIInChI=1S/C18H24N2O3/c21-18(20-8-4-5-9-23-20)17-13-22-12-14-10-19(11-16(14)17)15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13H2/t14-,16-,17+/m0/s1
InChIKeyGHYYLCRGZMSTAW-BHYGNILZSA-N
XLogP1.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone with MolForge

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Related Compounds

[(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124787402
[(3aR,7S,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827216
[(3aS,7S,7aS)-2-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124788204
[(3aS,7S,7aS)-2-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124787954
[(3aS,7S,7aS)-2-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
CID 133141616
[(3aR,7S,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023924
[(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021806
[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837180
[(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid
CID 155879332
oxan-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 110853203
[(3S,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124787633
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039

Frequently Asked Questions

What is the IUPAC name of [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone (CID 124786962) is [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone is O=C([C@@H]1COC[C@@H]2CN(c3ccccc3)C[C@@H]21)N1CCCCO1.
What is the InChIKey of [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The InChIKey is GHYYLCRGZMSTAW-BHYGNILZSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-18(20-8-4-5-9-23-20)17-13-22-12-14-10-19(11-16(14)17)15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13H2/t14-,16-,17+/m0/s1.
What are the key properties of [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
[(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone has a molecular weight of 316.40 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 124786962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).