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

C16H25N3O2 — CID 97377461

IUPAC(4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1noc(C)c1CN1CCO[C@H]2CN(CC3CC3)C[C@H]21
InChIInChI=1S/C16H25N3O2/c1-11-14(12(2)21-17-11)8-19-5-6-20-16-10-18(9-15(16)19)7-13-3-4-13/h13,15-16H,3-10H2,1-2H3/t15-,16+/m1/s1
InChIKeyQJWGYRGNFWAPOU-CVEARBPZSA-N
MW291.39 g/mol
LogP1.59
Rot. Bonds4

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

(4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377461) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97377461
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1noc(C)c1CN1CCO[C@H]2CN(CC3CC3)C[C@H]21
InChIInChI=1S/C16H25N3O2/c1-11-14(12(2)21-17-11)8-19-5-6-20-16-10-18(9-15(16)19)7-13-3-4-13/h13,15-16H,3-10H2,1-2H3/t15-,16+/m1/s1
InChIKeyQJWGYRGNFWAPOU-CVEARBPZSA-N
XLogP1.59
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylamino]-3-methyl-1-morpholin-4-ylbutan-1-one
CID 84598270
(2R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-morpholin-4-ylpropan-2-amine
CID 93260440
1-[(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone
CID 97377462
[(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
CID 97377465
[(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone
CID 97377466
(3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379227
(3R,3aR,6aS)-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 97386617
(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97459548
(3aS,5S,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460552
(3aS,5S,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460565
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461171
(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
CID 97461531

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97377461) is (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1noc(C)c1CN1CCO[C@H]2CN(CC3CC3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is QJWGYRGNFWAPOU-CVEARBPZSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-14(12(2)21-17-11)8-19-5-6-20-16-10-18(9-15(16)19)7-13-3-4-13/h13,15-16H,3-10H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 291.39 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97377461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).