4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate

C15H25NO5 — CID 124518408

IUPAC4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2OCCN(C(=O)OC(C)(C)C)[C@H]2C1
InChIInChI=1S/C15H25NO5/c1-5-19-13(17)10-8-11-12(9-10)20-7-6-16(11)14(18)21-15(2,3)4/h10-12H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyRLBZVNJGAHTMMY-SRVKXCTJSA-N
MW299.37 g/mol
LogP1.96
Rot. Bonds2

About 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate

4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate (PubChem CID 124518408) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate
PubChem CID124518408
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2OCCN(C(=O)OC(C)(C)C)[C@H]2C1
InChIInChI=1S/C15H25NO5/c1-5-19-13(17)10-8-11-12(9-10)20-7-6-16(11)14(18)21-15(2,3)4/h10-12H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyRLBZVNJGAHTMMY-SRVKXCTJSA-N
XLogP1.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate with MolForge

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Related Compounds

tert-butyl 6-amino-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 155977943
tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 166524590
tert-butyl (4aR,7aS)-6-oxo-2,3,4a,5,7,7a-hexahydrocyclopenta[b][1,4]oxazine-4-carboxylate
CID 162341137
tert-butyl (4aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 155619765
tert-butyl 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 141197728
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl 2-(aminomethyl)-1,3-oxazolidine-3-carboxylate
CID 141212446
tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 71305956
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate
CID 77265324
tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate
CID 144754819
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate (CID 124518408) is 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H]2OCCN(C(=O)OC(C)(C)C)[C@H]2C1.
What is the InChIKey of 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate?
The InChIKey is RLBZVNJGAHTMMY-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H25NO5/c1-5-19-13(17)10-8-11-12(9-10)20-7-6-16(11)14(18)21-15(2,3)4/h10-12H,5-9H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate?
4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate is sourced from PubChem (CID 124518408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).