benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate

C18H17N3O4 — CID 66662228

IUPACbenzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate
SMILESO=C1Nc2cnccc2C2(CCN(C(=O)OCc3ccccc3)C2)O1
InChIInChI=1S/C18H17N3O4/c22-16-20-15-10-19-8-6-14(15)18(25-16)7-9-21(12-18)17(23)24-11-13-4-2-1-3-5-13/h1-6,8,10H,7,9,11-12H2,(H,20,22)
InChIKeyPPCRQUBLRLBTMH-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.88
Rot. Bonds2

About benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate

benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate (PubChem CID 66662228) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate
PubChem CID66662228
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namebenzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate
SMILESO=C1Nc2cnccc2C2(CCN(C(=O)OCc3ccccc3)C2)O1
InChIInChI=1S/C18H17N3O4/c22-16-20-15-10-19-8-6-14(15)18(25-16)7-9-21(12-18)17(23)24-11-13-4-2-1-3-5-13/h1-6,8,10H,7,9,11-12H2,(H,20,22)
InChIKeyPPCRQUBLRLBTMH-UHFFFAOYSA-N
XLogP2.88
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate (CID 66662228) is benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate is O=C1Nc2cnccc2C2(CCN(C(=O)OCc3ccccc3)C2)O1.
What is the InChIKey of benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is PPCRQUBLRLBTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-16-20-15-10-19-8-6-14(15)18(25-16)7-9-21(12-18)17(23)24-11-13-4-2-1-3-5-13/h1-6,8,10H,7,9,11-12H2,(H,20,22).
What are the key properties of benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate?
benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 66662228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).