methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate

C21H21NO6 — CID 18474972

IUPACmethyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1C(COC(C)=O)OC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO6/c1-14(23)27-13-17-19(20(24)26-2)22(21(25)28-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-19H,13H2,1-2H3
InChIKeyWEKPJKHWFFCTCW-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.70
Rot. Bonds6

About methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate

methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 18474972) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID18474972
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namemethyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1C(COC(C)=O)OC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO6/c1-14(23)27-13-17-19(20(24)26-2)22(21(25)28-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-19H,13H2,1-2H3
InChIKeyWEKPJKHWFFCTCW-UHFFFAOYSA-N
XLogP2.70
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate (CID 18474972) is methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate is COC(=O)C1C(COC(C)=O)OC(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is WEKPJKHWFFCTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-14(23)27-13-17-19(20(24)26-2)22(21(25)28-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-19H,13H2,1-2H3.
What are the key properties of methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate?
methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 18474972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).