(5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione

C8H11NO3 — CID 45116002

IUPAC(5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione
SMILESCC[C@H]1CC[C@@H]2C(=O)OC(=O)N12
InChIInChI=1S/C8H11NO3/c1-2-5-3-4-6-7(10)12-8(11)9(5)6/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyCERYIXIPCOZUPI-NTSWFWBYSA-N
MW169.18 g/mol
LogP0.91
Rot. Bonds1

About (5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione

(5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione (PubChem CID 45116002) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name(5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione
PubChem CID45116002
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione
SMILESCC[C@H]1CC[C@@H]2C(=O)OC(=O)N12
InChIInChI=1S/C8H11NO3/c1-2-5-3-4-6-7(10)12-8(11)9(5)6/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyCERYIXIPCOZUPI-NTSWFWBYSA-N
XLogP0.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-oxo-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 13756033
Methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate
CID 170357235
hexahydro-5-oxo-1H-pyrrolizine-3-carboxylic acid ethyl ester
CID 13756031
(2S)-Dimethyl 5-ethylpyrrolidine-1,2-dicarboxylate
CID 45095201
Methyl hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
Methyl 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 69698889
(7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione
CID 146651119
Dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
CID 175895388
ethyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
CID 11148568
ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
CID 11401605
(3R,7AR)-5-oxohexahydro-1H-pyrrolizine-3-carboxylic acid
CID 21792709
methyl (3S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 21792713

Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione?
The IUPAC name of (5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione (CID 45116002) is (5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione.
What is the SMILES notation for (5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione?
The canonical SMILES for (5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione is CC[C@H]1CC[C@@H]2C(=O)OC(=O)N12.
What is the InChIKey of (5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione?
The InChIKey is CERYIXIPCOZUPI-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-5-3-4-6-7(10)12-8(11)9(5)6/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione?
(5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione has a molecular weight of 169.18 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-5-ethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,3-dione is sourced from PubChem (CID 45116002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).