dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C19H24N2O5 — CID 168633036

IUPACdimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCC3)cc2C)COC1
InChIInChI=1S/C19H24N2O5/c1-13-10-14(20-8-4-5-9-20)6-7-16(13)21-12-26-11-15(18(22)24-2)17(21)19(23)25-3/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyBHMSCKFGNCPYGR-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.99
Rot. Bonds4

About dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633036) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633036
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namedimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCC3)cc2C)COC1
InChIInChI=1S/C19H24N2O5/c1-13-10-14(20-8-4-5-9-20)6-7-16(13)21-12-26-11-15(18(22)24-2)17(21)19(23)25-3/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyBHMSCKFGNCPYGR-UHFFFAOYSA-N
XLogP1.99
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-[4-(4-acetylpiperazin-1-yl)-3-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633677
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632871
dimethyl 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634470
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773
dimethyl 3-[2-(piperidine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634526
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633036) is dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCC3)cc2C)COC1.
What is the InChIKey of dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is BHMSCKFGNCPYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-13-10-14(20-8-4-5-9-20)6-7-16(13)21-12-26-11-15(18(22)24-2)17(21)19(23)25-3/h6-7,10H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 360.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).