ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate

C11H15NO5 — CID 10633836

IUPACethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate
SMILESCCOC(=O)N1CC(=O)O[C@@H]2C=C[C@@H](OC)[C@@H]21
InChIInChI=1S/C11H15NO5/c1-3-16-11(14)12-6-9(13)17-8-5-4-7(15-2)10(8)12/h4-5,7-8,10H,3,6H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyHHGKUSLECHYMAG-MRTMQBJTSA-N
MW241.24 g/mol
LogP0.32
Rot. Bonds2

About ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate

ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate (PubChem CID 10633836) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate
PubChem CID10633836
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Nameethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate
SMILESCCOC(=O)N1CC(=O)O[C@@H]2C=C[C@@H](OC)[C@@H]21
InChIInChI=1S/C11H15NO5/c1-3-16-11(14)12-6-9(13)17-8-5-4-7(15-2)10(8)12/h4-5,7-8,10H,3,6H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyHHGKUSLECHYMAG-MRTMQBJTSA-N
XLogP0.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate with MolForge

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Related Compounds

[(2R,3R)-1-acetyl-2-[(1S)-1-acetyloxyprop-2-enyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 11208287
[(1R,4S)-4-acetyloxy-5-[acetyl(prop-2-enyl)amino]cyclopent-2-en-1-yl] acetate
CID 11448889
(5S,6S)-6-[(E)-hex-1-enyl]-4,5-dimethylmorpholin-2-one
CID 10465755
tert-butyl (2S,3R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 17748119
[(1S,4R)-4-acetyloxy-5-[acetyl(propyl)amino]cyclopent-2-en-1-yl] acetate
CID 21722761
tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102422870
methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate
CID 121215567

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate?
The IUPAC name of ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate (CID 10633836) is ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate?
The canonical SMILES for ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate is CCOC(=O)N1CC(=O)O[C@@H]2C=C[C@@H](OC)[C@@H]21.
What is the InChIKey of ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate?
The InChIKey is HHGKUSLECHYMAG-MRTMQBJTSA-N. The full InChI is InChI=1S/C11H15NO5/c1-3-16-11(14)12-6-9(13)17-8-5-4-7(15-2)10(8)12/h4-5,7-8,10H,3,6H2,1-2H3/t7-,8-,10+/m1/s1.
What are the key properties of ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate?
ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate has a molecular weight of 241.24 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,5R,7aR)-5-methoxy-2-oxo-3,4a,5,7a-tetrahydrocyclopenta[b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 10633836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).