ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate

C10H15NO4 — CID 11401605

IUPACethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@H]2COC(=O)N12
InChIInChI=1S/C10H15NO4/c1-2-14-9(12)5-7-3-4-8-6-15-10(13)11(7)8/h7-8H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyKXQOLYJQUNDYRA-SFYZADRCSA-N
MW213.23 g/mol
LogP0.92
Rot. Bonds3

About ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate

ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate (PubChem CID 11401605) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
PubChem CID11401605
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@H]2COC(=O)N12
InChIInChI=1S/C10H15NO4/c1-2-14-9(12)5-7-3-4-8-6-15-10(13)11(7)8/h7-8H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyKXQOLYJQUNDYRA-SFYZADRCSA-N
XLogP0.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate with MolForge

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Related Compounds

methyl (3aS,6aS)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 13525623
ethyl 2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 13817776
ethyl (3aR,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 13817778
methyl 5-[(1S,5R,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxopentanoate
CID 134853328
methyl (3aR,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 13525622
hexahydro-5-oxo-1H-pyrrolizine-3-carboxylic acid ethyl ester
CID 13756031
ethyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
CID 11148568
methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate
CID 15316438
(5S,7aS)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione
CID 45116001
(5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione
CID 45116002
(5R,7aS)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione
CID 45116003
(5R,7AR)-5-ethyltetrahydropyrrolo[1,2-c]oxazole-1,3-dione
CID 45116004

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
The IUPAC name of ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate (CID 11401605) is ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate is CCOC(=O)C[C@H]1CC[C@H]2COC(=O)N12.
What is the InChIKey of ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
The InChIKey is KXQOLYJQUNDYRA-SFYZADRCSA-N. The full InChI is InChI=1S/C10H15NO4/c1-2-14-9(12)5-7-3-4-8-6-15-10(13)11(7)8/h7-8H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate has a molecular weight of 213.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate is sourced from PubChem (CID 11401605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).