benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate

C19H21N3O5S — CID 166564975

IUPACbenzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H]3OCCN(C(=O)OCc4ccccc4)[C@H]3C2)s1
InChIInChI=1S/C19H21N3O5S/c1-25-17(23)16-9-20-18(28-16)21-10-14-15(11-21)26-8-7-22(14)19(24)27-12-13-5-3-2-4-6-13/h2-6,9,14-15H,7-8,10-12H2,1H3/t14-,15+/m0/s1
InChIKeyLMUCSUQDQFKOLW-LSDHHAIUSA-N
MW403.46 g/mol
LogP2.16
Rot. Bonds4

About benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate

benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate (PubChem CID 166564975) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate
PubChem CID166564975
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Namebenzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H]3OCCN(C(=O)OCc4ccccc4)[C@H]3C2)s1
InChIInChI=1S/C19H21N3O5S/c1-25-17(23)16-9-20-18(28-16)21-10-14-15(11-21)26-8-7-22(14)19(24)27-12-13-5-3-2-4-6-13/h2-6,9,14-15H,7-8,10-12H2,1H3/t14-,15+/m0/s1
InChIKeyLMUCSUQDQFKOLW-LSDHHAIUSA-N
XLogP2.16
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate with MolForge

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Related Compounds

benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 122694974
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
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benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 163270264
methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69199219
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2S)-2-[(1R)-1-(benzylamino)ethyl]morpholine-4-carboxylate
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benzyl (2R)-2-ethylmorpholine-4-carboxylate
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5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 80571323
methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate
CID 69231823
methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 91556258
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Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate?
The IUPAC name of benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate (CID 166564975) is benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate is COC(=O)c1cnc(N2C[C@H]3OCCN(C(=O)OCc4ccccc4)[C@H]3C2)s1.
What is the InChIKey of benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate?
The InChIKey is LMUCSUQDQFKOLW-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-25-17(23)16-9-20-18(28-16)21-10-14-15(11-21)26-8-7-22(14)19(24)27-12-13-5-3-2-4-6-13/h2-6,9,14-15H,7-8,10-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate?
benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,7aR)-6-(5-methoxycarbonyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 166564975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).