ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate

C24H21NO4 — CID 122229255

IUPACethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](c3cccc4ccccc34)N1c1ccccc1C(=O)O2
InChIInChI=1S/C24H21NO4/c1-2-28-23(27)24-15-14-21(18-12-7-9-16-8-3-4-10-17(16)18)25(24)20-13-6-5-11-19(20)22(26)29-24/h3-13,21H,2,14-15H2,1H3/t21-,24-/m0/s1
InChIKeyQOODPJIBVKXJGI-URXFXBBRSA-N
MW387.44 g/mol
LogP4.61
Rot. Bonds3

About ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate

ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate (PubChem CID 122229255) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate
PubChem CID122229255
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Nameethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](c3cccc4ccccc34)N1c1ccccc1C(=O)O2
InChIInChI=1S/C24H21NO4/c1-2-28-23(27)24-15-14-21(18-12-7-9-16-8-3-4-10-17(16)18)25(24)20-13-6-5-11-19(20)22(26)29-24/h3-13,21H,2,14-15H2,1H3/t21-,24-/m0/s1
InChIKeyQOODPJIBVKXJGI-URXFXBBRSA-N
XLogP4.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate?
The IUPAC name of ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate (CID 122229255) is ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate.
What is the SMILES notation for ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate?
The canonical SMILES for ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate is CCOC(=O)[C@@]12CC[C@@H](c3cccc4ccccc34)N1c1ccccc1C(=O)O2.
What is the InChIKey of ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate?
The InChIKey is QOODPJIBVKXJGI-URXFXBBRSA-N. The full InChI is InChI=1S/C24H21NO4/c1-2-28-23(27)24-15-14-21(18-12-7-9-16-8-3-4-10-17(16)18)25(24)20-13-6-5-11-19(20)22(26)29-24/h3-13,21H,2,14-15H2,1H3/t21-,24-/m0/s1.
What are the key properties of ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate?
ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate is sourced from PubChem (CID 122229255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).