[(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C17H26N2O4 — CID 98777466

IUPAC[(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H]3O[C@H](COCC(C)C)CC[C@@H]32)no1
InChIInChI=1S/C17H26N2O4/c1-11(2)9-21-10-13-4-5-15-16(22-13)6-7-19(15)17(20)14-8-12(3)23-18-14/h8,11,13,15-16H,4-7,9-10H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyCQNCGRXFDFHHHW-BPUTZDHNSA-N
MW322.41 g/mol
LogP2.42
Rot. Bonds5

About [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 98777466) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID98777466
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name[(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H]3O[C@H](COCC(C)C)CC[C@@H]32)no1
InChIInChI=1S/C17H26N2O4/c1-11(2)9-21-10-13-4-5-15-16(22-13)6-7-19(15)17(20)14-8-12(3)23-18-14/h8,11,13,15-16H,4-7,9-10H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyCQNCGRXFDFHHHW-BPUTZDHNSA-N
XLogP2.42
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

[(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 124820812
[(3aR,6aS)-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97458871
[(3S,3aS,6aR)-3-(2-methylpropoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133139569
[(3aS,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 125210118
[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129447811
2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone
CID 68602820
(5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98812187
[2-(aminomethyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 119633410
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 79560105
[2-(2-chloropropyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 112748514
4-[(3aS,7aS)-5-(cyclopropylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile
CID 131642712
[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133142210

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 98777466) is [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@@H]3O[C@H](COCC(C)C)CC[C@@H]32)no1.
What is the InChIKey of [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is CQNCGRXFDFHHHW-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11(2)9-21-10-13-4-5-15-16(22-13)6-7-19(15)17(20)14-8-12(3)23-18-14/h8,11,13,15-16H,4-7,9-10H2,1-3H3/t13-,15-,16-/m0/s1.
What are the key properties of [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 322.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 98777466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).