methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate

C31H43NO4 — CID 12010020

IUPACmethyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate
SMILESCCCCCCCCCCCCCC1OC(=O)N(C(c2ccccc2)c2ccccc2)C1C(=O)OC
InChIInChI=1S/C31H43NO4/c1-3-4-5-6-7-8-9-10-11-12-19-24-27-29(30(33)35-2)32(31(34)36-27)28(25-20-15-13-16-21-25)26-22-17-14-18-23-26/h13-18,20-23,27-29H,3-12,19,24H2,1-2H3
InChIKeyGAJXKLGJBARLKO-UHFFFAOYSA-N
MW493.69 g/mol
LogP7.84
Rot. Bonds16

About methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate

methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate (PubChem CID 12010020) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate
PubChem CID12010020
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Namemethyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate
SMILESCCCCCCCCCCCCCC1OC(=O)N(C(c2ccccc2)c2ccccc2)C1C(=O)OC
InChIInChI=1S/C31H43NO4/c1-3-4-5-6-7-8-9-10-11-12-19-24-27-29(30(33)35-2)32(31(34)36-27)28(25-20-15-13-16-21-25)26-22-17-14-18-23-26/h13-18,20-23,27-29H,3-12,19,24H2,1-2H3
InChIKeyGAJXKLGJBARLKO-UHFFFAOYSA-N
XLogP7.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate (CID 12010020) is methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate is CCCCCCCCCCCCCC1OC(=O)N(C(c2ccccc2)c2ccccc2)C1C(=O)OC.
What is the InChIKey of methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate?
The InChIKey is GAJXKLGJBARLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO4/c1-3-4-5-6-7-8-9-10-11-12-19-24-27-29(30(33)35-2)32(31(34)36-27)28(25-20-15-13-16-21-25)26-22-17-14-18-23-26/h13-18,20-23,27-29H,3-12,19,24H2,1-2H3.
What are the key properties of methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate?
methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate has a molecular weight of 493.69 g/mol, XLogP of 7.84, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 12010020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).