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

C22H28N2O7 — CID 168635140

IUPACdimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c(OCC(=O)N3CCCC3)c(C)c2)COC1
InChIInChI=1S/C22H28N2O7/c1-14-9-16(10-15(2)20(14)31-12-18(25)23-7-5-6-8-23)24-13-30-11-17(21(26)28-3)19(24)22(27)29-4/h9-10H,5-8,11-13H2,1-4H3
InChIKeyJFQOMFXTGLNQFB-UHFFFAOYSA-N
MW432.47 g/mol
LogP1.70
Rot. Bonds6

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

dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635140) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635140
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Namedimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c(OCC(=O)N3CCCC3)c(C)c2)COC1
InChIInChI=1S/C22H28N2O7/c1-14-9-16(10-15(2)20(14)31-12-18(25)23-7-5-6-8-23)24-13-30-11-17(21(26)28-3)19(24)22(27)29-4/h9-10H,5-8,11-13H2,1-4H3
InChIKeyJFQOMFXTGLNQFB-UHFFFAOYSA-N
XLogP1.70
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634470
2-(2,6-dimethyl-4-pyrrolidin-1-ylphenoxy)-1-pyrrolidin-1-ylethanone
CID 168515037
dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633456
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-[2-(piperidine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634526
dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633187
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
CID 168631759
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800
dimethyl 3-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633423
dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635101
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635140) is dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C)c(OCC(=O)N3CCCC3)c(C)c2)COC1.
What is the InChIKey of dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JFQOMFXTGLNQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-14-9-16(10-15(2)20(14)31-12-18(25)23-7-5-6-8-23)24-13-30-11-17(21(26)28-3)19(24)22(27)29-4/h9-10H,5-8,11-13H2,1-4H3.
What are the key properties of dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 432.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).