(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C16H26N2O2 — CID 124815852

IUPAC(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(CN2CCO[C@@H]3CN(CC(C)C)C[C@@H]32)o1
InChIInChI=1S/C16H26N2O2/c1-12(2)8-17-10-15-16(11-17)19-7-6-18(15)9-14-5-4-13(3)20-14/h4-5,12,15-16H,6-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyQFZULKYZOXAHAH-JKSUJKDBSA-N
MW278.40 g/mol
LogP2.13
Rot. Bonds4

About (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 124815852) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID124815852
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(CN2CCO[C@@H]3CN(CC(C)C)C[C@@H]32)o1
InChIInChI=1S/C16H26N2O2/c1-12(2)8-17-10-15-16(11-17)19-7-6-18(15)9-14-5-4-13(3)20-14/h4-5,12,15-16H,6-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyQFZULKYZOXAHAH-JKSUJKDBSA-N
XLogP2.13
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Related Compounds

5-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653263
(5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97409986
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380518
2-[4-[(5-methylfuran-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 45231803
(4aS,7aR)-6-(furan-2-ylmethyl)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 124808437
(4aS,6R,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124815213
(2S)-2-methyl-1,4-bis[(5-methylfuran-2-yl)methyl]piperazine
CID 3246663
(4aS,7S,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366001
2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97365493
5-(2-methylpropyl)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 126997699
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124815874
1-[1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 115883125

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 124815852) is (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1ccc(CN2CCO[C@@H]3CN(CC(C)C)C[C@@H]32)o1.
What is the InChIKey of (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is QFZULKYZOXAHAH-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)8-17-10-15-16(11-17)19-7-6-18(15)9-14-5-4-13(3)20-14/h4-5,12,15-16H,6-11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 278.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 124815852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).