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

C21H26N2O6 — CID 168634442

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

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

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Related Compounds

dimethyl 3-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633423
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[3,5-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635140
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800
dimethyl 3-[2-(piperidine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634526
dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634440
dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632873
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-[4-(cyclopropylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634598
dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636175

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).