dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C20H25N3O6 — CID 168632675

IUPACdimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2NC(=O)CN2CCCC2)COC1
InChIInChI=1S/C20H25N3O6/c1-27-19(25)14-12-29-13-23(18(14)20(26)28-2)16-8-4-3-7-15(16)21-17(24)11-22-9-5-6-10-22/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,21,24)
InChIKeyANSRWLYRBWKIKU-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.12
Rot. Bonds6

About dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632675) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632675
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Namedimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2NC(=O)CN2CCCC2)COC1
InChIInChI=1S/C20H25N3O6/c1-27-19(25)14-12-29-13-23(18(14)20(26)28-2)16-8-4-3-7-15(16)21-17(24)11-22-9-5-6-10-22/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,21,24)
InChIKeyANSRWLYRBWKIKU-UHFFFAOYSA-N
XLogP1.12
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632675) is dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2NC(=O)CN2CCCC2)COC1.
What is the InChIKey of dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is ANSRWLYRBWKIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-27-19(25)14-12-29-13-23(18(14)20(26)28-2)16-8-4-3-7-15(16)21-17(24)11-22-9-5-6-10-22/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,21,24).
What are the key properties of dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 403.44 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).