2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone

C19H29N3O4 — CID 97380003

IUPAC2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone
SMILESCc1noc(C)c1CN1C[C@@H]2COC[C@@H](CC(=O)N3CCCCO3)[C@@H]2C1
InChIInChI=1S/C19H29N3O4/c1-13-17(14(2)26-20-13)9-21-8-16-12-24-11-15(18(16)10-21)7-19(23)22-5-3-4-6-25-22/h15-16,18H,3-12H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyNTSKTRNBFQZOAJ-NUJGCVRESA-N
MW363.46 g/mol
LogP1.93
Rot. Bonds4

About 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone

2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone (PubChem CID 97380003) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone
PubChem CID97380003
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone
SMILESCc1noc(C)c1CN1C[C@@H]2COC[C@@H](CC(=O)N3CCCCO3)[C@@H]2C1
InChIInChI=1S/C19H29N3O4/c1-13-17(14(2)26-20-13)9-21-8-16-12-24-11-15(18(16)10-21)7-19(23)22-5-3-4-6-25-22/h15-16,18H,3-12H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyNTSKTRNBFQZOAJ-NUJGCVRESA-N
XLogP1.93
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone?
The IUPAC name of 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone (CID 97380003) is 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone.
What is the SMILES notation for 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone?
The canonical SMILES for 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone is Cc1noc(C)c1CN1C[C@@H]2COC[C@@H](CC(=O)N3CCCCO3)[C@@H]2C1.
What is the InChIKey of 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone?
The InChIKey is NTSKTRNBFQZOAJ-NUJGCVRESA-N. The full InChI is InChI=1S/C19H29N3O4/c1-13-17(14(2)26-20-13)9-21-8-16-12-24-11-15(18(16)10-21)7-19(23)22-5-3-4-6-25-22/h15-16,18H,3-12H2,1-2H3/t15-,16-,18+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone?
2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone has a molecular weight of 363.46 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-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]-1-(oxazinan-2-yl)ethanone is sourced from PubChem (CID 97380003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).