dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate

C16H21NO5 — CID 600534

IUPACdimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(c1ccccc1)N1CCOCC1
InChIInChI=1S/C16H21NO5/c1-20-15(18)13(16(19)21-2)14(12-6-4-3-5-7-12)17-8-10-22-11-9-17/h3-7,13-14H,8-11H2,1-2H3
InChIKeyFIEHABZCYZPLBH-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.02
Rot. Bonds5

About dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate

dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate (PubChem CID 600534) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate
PubChem CID600534
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namedimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(c1ccccc1)N1CCOCC1
InChIInChI=1S/C16H21NO5/c1-20-15(18)13(16(19)21-2)14(12-6-4-3-5-7-12)17-8-10-22-11-9-17/h3-7,13-14H,8-11H2,1-2H3
InChIKeyFIEHABZCYZPLBH-UHFFFAOYSA-N
XLogP1.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate (CID 600534) is dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate is COC(=O)C(C(=O)OC)C(c1ccccc1)N1CCOCC1.
What is the InChIKey of dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate?
The InChIKey is FIEHABZCYZPLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-20-15(18)13(16(19)21-2)14(12-6-4-3-5-7-12)17-8-10-22-11-9-17/h3-7,13-14H,8-11H2,1-2H3.
What are the key properties of dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate?
dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate has a molecular weight of 307.35 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate is sourced from PubChem (CID 600534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).