(4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C14H22N2OS — CID 97377371

IUPAC(4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)N1CCO[C@H]2CN(Cc3ccsc3)C[C@H]21
InChIInChI=1S/C14H22N2OS/c1-11(2)16-4-5-17-14-9-15(8-13(14)16)7-12-3-6-18-10-12/h3,6,10-11,13-14H,4-5,7-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyAXPOYMYXGBOMCC-KGLIPLIRSA-N
MW266.41 g/mol
LogP2.04
Rot. Bonds3

About (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377371) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97377371
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name(4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)N1CCO[C@H]2CN(Cc3ccsc3)C[C@H]21
InChIInChI=1S/C14H22N2OS/c1-11(2)16-4-5-17-14-9-15(8-13(14)16)7-12-3-6-18-10-12/h3,6,10-11,13-14H,4-5,7-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyAXPOYMYXGBOMCC-KGLIPLIRSA-N
XLogP2.04
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Related Compounds

(4aR,7aS)-6-(furan-3-ylmethyl)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377370
1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone
CID 124805087
(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
(4aR,7aS)-4-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171692536
(5aS,8aS)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97475501
2-[1-(thiophen-3-ylmethyl)azetidin-3-yl]propanoic acid
CID 116684210
[(3aR,4S,7aR)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124786802
4-pyrimidin-2-yl-8-(thiophen-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131659151
N-[[(3R,3aR,6aR)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
CID 124782904
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97387958
1-(thiophen-3-ylmethyl)azetidine
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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97377371) is (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CC(C)N1CCO[C@H]2CN(Cc3ccsc3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is AXPOYMYXGBOMCC-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-11(2)16-4-5-17-14-9-15(8-13(14)16)7-12-3-6-18-10-12/h3,6,10-11,13-14H,4-5,7-9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 266.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97377371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).