1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone

C14H24N2O5S — CID 131686854

IUPAC1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone
SMILESCOC1(CC(=O)N2C[C@@H]3OCCN(S(C)(=O)=O)[C@@H]3C2)CCC1
InChIInChI=1S/C14H24N2O5S/c1-20-14(4-3-5-14)8-13(17)15-9-11-12(10-15)21-7-6-16(11)22(2,18)19/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyIMGRLPIXEYKNNX-NEPJUHHUSA-N
MW332.42 g/mol
LogP-0.18
Rot. Bonds4

About 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone

1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone (PubChem CID 131686854) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone
PubChem CID131686854
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Name1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone
SMILESCOC1(CC(=O)N2C[C@@H]3OCCN(S(C)(=O)=O)[C@@H]3C2)CCC1
InChIInChI=1S/C14H24N2O5S/c1-20-14(4-3-5-14)8-13(17)15-9-11-12(10-15)21-7-6-16(11)22(2,18)19/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyIMGRLPIXEYKNNX-NEPJUHHUSA-N
XLogP-0.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone?
The IUPAC name of 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone (CID 131686854) is 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone?
The canonical SMILES for 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone is COC1(CC(=O)N2C[C@@H]3OCCN(S(C)(=O)=O)[C@@H]3C2)CCC1.
What is the InChIKey of 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone?
The InChIKey is IMGRLPIXEYKNNX-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-20-14(4-3-5-14)8-13(17)15-9-11-12(10-15)21-7-6-16(11)22(2,18)19/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone?
1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone has a molecular weight of 332.42 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone is sourced from PubChem (CID 131686854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).