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

C15H20N2O3 — CID 163270264

IUPACbenzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCN1CCO[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]21
InChIInChI=1S/C15H20N2O3/c1-16-7-8-19-14-10-17(9-13(14)16)15(18)20-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyXPJQCEKOHDYTAK-KBPBESRZSA-N
MW276.34 g/mol
LogP1.34
Rot. Bonds2

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

benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 163270264) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID163270264
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namebenzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCN1CCO[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]21
InChIInChI=1S/C15H20N2O3/c1-16-7-8-19-14-10-17(9-13(14)16)15(18)20-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyXPJQCEKOHDYTAK-KBPBESRZSA-N
XLogP1.34
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 176826814
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(2S)-4-phenylmethoxycarbonylmorpholine-2-carboxylate
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benzyl (2S)-2-formylmorpholine-4-carboxylate
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benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
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tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (CID 163270264) is benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is CN1CCO[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]21.
What is the InChIKey of benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is XPJQCEKOHDYTAK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-16-7-8-19-14-10-17(9-13(14)16)15(18)20-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 163270264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).