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Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H26N2O6 — CID 168634442

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CCC(=O)N3CCCC3)cc2)COC1
InChIInChI=1S/C21H26N2O6/c1-27-20(25)17-13-29-14-23(19(17)21(26)28-2)16-8-5-15(6-9-16)7-10-18(24)22-11-3-4-12-22/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKeyRHCOIQICVLYRKN-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.64
Rot. Bonds6

About Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634442) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound NameDimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634442
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namedimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CCC(=O)N3CCCC3)cc2)COC1
InChIInChI=1S/C21H26N2O6/c1-27-20(25)17-13-29-14-23(19(17)21(26)28-2)16-8-5-15(6-9-16)7-10-18(24)22-11-3-4-12-22/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKeyRHCOIQICVLYRKN-UHFFFAOYSA-N
XLogP1.64
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634442) is dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(CCC(=O)N3CCCC3)cc2)COC1.
What is the InChIKey of Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is RHCOIQICVLYRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-27-20(25)17-13-29-14-23(19(17)21(26)28-2)16-8-5-15(6-9-16)7-10-18(24)22-11-3-4-12-22/h5-6,8-9H,3-4,7,10-14H2,1-2H3.
What are the key properties of Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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