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

C16H24N2O2S — CID 127021102

IUPAC(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)c1
InChIInChI=1S/C16H24N2O2S/c1-3-13(19-6-1)9-18-5-7-20-16-12-17(11-15(16)18)10-14-4-2-8-21-14/h2,4,8,13,15-16H,1,3,5-7,9-12H2/t13?,15-,16+/m1/s1
InChIKeyINOCBEHGRQXPMC-CZVYVAOFSA-N
MW308.45 g/mol
LogP1.81
Rot. Bonds4

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

(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 127021102) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID127021102
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)c1
InChIInChI=1S/C16H24N2O2S/c1-3-13(19-6-1)9-18-5-7-20-16-12-17(11-15(16)18)10-14-4-2-8-21-14/h2,4,8,13,15-16H,1,3,5-7,9-12H2/t13?,15-,16+/m1/s1
InChIKeyINOCBEHGRQXPMC-CZVYVAOFSA-N
XLogP1.81
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-methyl-2-morpholin-4-yl-N-(2-propan-2-yloxyethyl)-2-thiophen-2-ylethanamine
CID 71932902
(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421642
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone
CID 127021137
(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 127023378
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 127023866
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine
CID 121538500
(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021516
(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine
CID 124881251
(3R)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine
CID 124881252
(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155859943
(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 171685914
(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171695740

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 127021102) is (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)c1.
What is the InChIKey of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is INOCBEHGRQXPMC-CZVYVAOFSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-13(19-6-1)9-18-5-7-20-16-12-17(11-15(16)18)10-14-4-2-8-21-14/h2,4,8,13,15-16H,1,3,5-7,9-12H2/t13?,15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 308.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 127021102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).