ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate

C17H19NO5 — CID 101091908

IUPACethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)CCN1CC(=O)OC[C@H]2c1ccccc1
InChIInChI=1S/C17H19NO5/c1-2-22-16(21)17-13(12-6-4-3-5-7-12)11-23-15(20)10-18(17)9-8-14(17)19/h3-7,13H,2,8-11H2,1H3/t13-,17+/m0/s1
InChIKeyUYNRBBPYKSIIFZ-SUMWQHHRSA-N
MW317.34 g/mol
LogP0.90
Rot. Bonds3

About ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate

ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate (PubChem CID 101091908) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate.

Molecular Properties

Compound Nameethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate
PubChem CID101091908
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)CCN1CC(=O)OC[C@H]2c1ccccc1
InChIInChI=1S/C17H19NO5/c1-2-22-16(21)17-13(12-6-4-3-5-7-12)11-23-15(20)10-18(17)9-8-14(17)19/h3-7,13H,2,8-11H2,1H3/t13-,17+/m0/s1
InChIKeyUYNRBBPYKSIIFZ-SUMWQHHRSA-N
XLogP0.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate?
The IUPAC name of ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate (CID 101091908) is ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate.
What is the SMILES notation for ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate?
The canonical SMILES for ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate is CCOC(=O)[C@@]12C(=O)CCN1CC(=O)OC[C@H]2c1ccccc1.
What is the InChIKey of ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate?
The InChIKey is UYNRBBPYKSIIFZ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H19NO5/c1-2-22-16(21)17-13(12-6-4-3-5-7-12)11-23-15(20)10-18(17)9-8-14(17)19/h3-7,13H,2,8-11H2,1H3/t13-,17+/m0/s1.
What are the key properties of ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate?
ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,9aR)-4,9-dioxo-1-phenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate is sourced from PubChem (CID 101091908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).