dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate

C25H31NO5 — CID 100975081

IUPACdibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C(c2ccccc2)N(c2ccccc2)O[C@H]1C(=O)OCCCC
InChIInChI=1S/C25H31NO5/c1-3-5-17-29-24(27)21-22(19-13-9-7-10-14-19)26(20-15-11-8-12-16-20)31-23(21)25(28)30-18-6-4-2/h7-16,21-23H,3-6,17-18H2,1-2H3/t21-,22?,23-/m1/s1
InChIKeyQHSDJDPIYQTQRG-OJVMETQDSA-N
MW425.53 g/mol
LogP4.85
Rot. Bonds10

About dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate

dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate (PubChem CID 100975081) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate
PubChem CID100975081
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Namedibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C(c2ccccc2)N(c2ccccc2)O[C@H]1C(=O)OCCCC
InChIInChI=1S/C25H31NO5/c1-3-5-17-29-24(27)21-22(19-13-9-7-10-14-19)26(20-15-11-8-12-16-20)31-23(21)25(28)30-18-6-4-2/h7-16,21-23H,3-6,17-18H2,1-2H3/t21-,22?,23-/m1/s1
InChIKeyQHSDJDPIYQTQRG-OJVMETQDSA-N
XLogP4.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,3-diphenyl-1,2-oxazolidine-5-carboxylate
CID 330343
dimethyl (3S,4R,5S)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate
CID 168305718
Methyl 5-hydroxy-5-methyl-2,3-diphenyl-4-isoxazolidinecarboxylate
CID 5341966
(3S,4R,5S)-5-methyl-2,3-diphenyl-4-isoxazolidinecarboxylic acid
CID 23919667
[(3R,4R,5R)-2,3-diphenyl-4-(trifluoromethyl)-1,2-oxazolidin-5-yl]methyl acetate
CID 58618254
[(3R,4S,5S)-2,3-diphenyl-4-(trifluoromethyl)-1,2-oxazolidin-5-yl]methyl acetate
CID 58618255
(2,3-Diphenylisoxazolidin-5-yl)methyl acetate
CID 11231796
Ethyl 4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 230443
dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate
CID 7103623
dimethyl (3R,6R)-2,6-diphenyl-3-propan-2-yloxazinane-4,4-dicarboxylate
CID 10069389
dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate
CID 10406782
dimethyl (3R,6R)-6-ethenyl-2,3-diphenyloxazinane-4,4-dicarboxylate
CID 10407473

Frequently Asked Questions

What is the IUPAC name of dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate?
The IUPAC name of dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate (CID 100975081) is dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate.
What is the SMILES notation for dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate?
The canonical SMILES for dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate is CCCCOC(=O)[C@@H]1C(c2ccccc2)N(c2ccccc2)O[C@H]1C(=O)OCCCC.
What is the InChIKey of dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate?
The InChIKey is QHSDJDPIYQTQRG-OJVMETQDSA-N. The full InChI is InChI=1S/C25H31NO5/c1-3-5-17-29-24(27)21-22(19-13-9-7-10-14-19)26(20-15-11-8-12-16-20)31-23(21)25(28)30-18-6-4-2/h7-16,21-23H,3-6,17-18H2,1-2H3/t21-,22?,23-/m1/s1.
What are the key properties of dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate?
dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (4R,5R)-2,3-diphenyl-1,2-oxazolidine-4,5-dicarboxylate is sourced from PubChem (CID 100975081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).