(3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C19H31N3O3 — CID 133140889

IUPAC(3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCc1noc(C)c1CN1C[C@@H](OCC2CCN(C)CC2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C19H31N3O3/c1-13-16(14(2)25-20-13)8-22-9-19(17-11-23-12-18(17)22)24-10-15-4-6-21(3)7-5-15/h15,17-19H,4-12H2,1-3H3/t17-,18+,19-/m1/s1
InChIKeyOEKVHUMNQMMVJG-CEXWTWQISA-N
MW349.48 g/mol
LogP1.85
Rot. Bonds5

About (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 133140889) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID133140889
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name(3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCc1noc(C)c1CN1C[C@@H](OCC2CCN(C)CC2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C19H31N3O3/c1-13-16(14(2)25-20-13)8-22-9-19(17-11-23-12-18(17)22)24-10-15-4-6-21(3)7-5-15/h15,17-19H,4-12H2,1-3H3/t17-,18+,19-/m1/s1
InChIKeyOEKVHUMNQMMVJG-CEXWTWQISA-N
XLogP1.85
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Related Compounds

(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365870
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021429
(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848419
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155842130
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788281
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylpiperidin-4-amine
CID 43215966
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653284
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-dimethylpiperidin-4-amine
CID 115712436
4-[[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124789164
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119907958
4-[[(4R,4aR,7aR)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124790842
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 63849125

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 133140889) is (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is Cc1noc(C)c1CN1C[C@@H](OCC2CCN(C)CC2)[C@@H]2COC[C@@H]21.
What is the InChIKey of (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is OEKVHUMNQMMVJG-CEXWTWQISA-N. The full InChI is InChI=1S/C19H31N3O3/c1-13-16(14(2)25-20-13)8-22-9-19(17-11-23-12-18(17)22)24-10-15-4-6-21(3)7-5-15/h15,17-19H,4-12H2,1-3H3/t17-,18+,19-/m1/s1.
What are the key properties of (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 349.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 133140889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).