[(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone

C18H27N3O4 — CID 97362653

IUPAC[(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
SMILESCc1noc(C)c1CN1C[C@@H]2COC[C@@H](C(=O)N3CCCCO3)[C@@H]2C1
InChIInChI=1S/C18H27N3O4/c1-12-15(13(2)25-19-12)8-20-7-14-10-23-11-17(16(14)9-20)18(22)21-5-3-4-6-24-21/h14,16-17H,3-11H2,1-2H3/t14-,16-,17-/m1/s1
InChIKeyVCSWAVLOLUBEGP-DJIMGWMZSA-N
MW349.43 g/mol
LogP1.54
Rot. Bonds3

About [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone

[(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone (PubChem CID 97362653) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
PubChem CID97362653
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name[(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
SMILESCc1noc(C)c1CN1C[C@@H]2COC[C@@H](C(=O)N3CCCCO3)[C@@H]2C1
InChIInChI=1S/C18H27N3O4/c1-12-15(13(2)25-19-12)8-20-7-14-10-23-11-17(16(14)9-20)18(22)21-5-3-4-6-24-21/h14,16-17H,3-11H2,1-2H3/t14-,16-,17-/m1/s1
InChIKeyVCSWAVLOLUBEGP-DJIMGWMZSA-N
XLogP1.54
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone (CID 97362653) is [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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 [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone is Cc1noc(C)c1CN1C[C@@H]2COC[C@@H](C(=O)N3CCCCO3)[C@@H]2C1.
What is the InChIKey of [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The InChIKey is VCSWAVLOLUBEGP-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12-15(13(2)25-19-12)8-20-7-14-10-23-11-17(16(14)9-20)18(22)21-5-3-4-6-24-21/h14,16-17H,3-11H2,1-2H3/t14-,16-,17-/m1/s1.
What are the key properties of [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
[(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone has a molecular weight of 349.43 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 97362653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).