ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate

C19H23NO4 — CID 134924526

IUPACethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate
SMILESCCOC(=O)C1=CCN2[C@H]1C(=O)O[C@@H](C(C)C)[C@H]2c1ccccc1
InChIInChI=1S/C19H23NO4/c1-4-23-18(21)14-10-11-20-15(13-8-6-5-7-9-13)17(12(2)3)24-19(22)16(14)20/h5-10,12,15-17H,4,11H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyJCUQVTULKGRHRM-ZACQAIPSSA-N
MW329.40 g/mol
LogP2.48
Rot. Bonds4

About ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate

ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate (PubChem CID 134924526) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate
PubChem CID134924526
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate
SMILESCCOC(=O)C1=CCN2[C@H]1C(=O)O[C@@H](C(C)C)[C@H]2c1ccccc1
InChIInChI=1S/C19H23NO4/c1-4-23-18(21)14-10-11-20-15(13-8-6-5-7-9-13)17(12(2)3)24-19(22)16(14)20/h5-10,12,15-17H,4,11H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyJCUQVTULKGRHRM-ZACQAIPSSA-N
XLogP2.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate?
The IUPAC name of ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate (CID 134924526) is ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate.
What is the SMILES notation for ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate?
The canonical SMILES for ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate is CCOC(=O)C1=CCN2[C@H]1C(=O)O[C@@H](C(C)C)[C@H]2c1ccccc1.
What is the InChIKey of ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate?
The InChIKey is JCUQVTULKGRHRM-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-23-18(21)14-10-11-20-15(13-8-6-5-7-9-13)17(12(2)3)24-19(22)16(14)20/h5-10,12,15-17H,4,11H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate?
ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 134924526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).