ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate

C20H23NO3 — CID 101179648

IUPACethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@]1(C)C[C@H](c2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C20H23NO3/c1-3-23-19(22)20(2)14-18(17-12-8-5-9-13-17)21(24-20)15-16-10-6-4-7-11-16/h4-13,18H,3,14-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyPJIHGOJTIVEWJT-QUCCMNQESA-N
MW325.41 g/mol
LogP3.89
Rot. Bonds5

About ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate

ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate (PubChem CID 101179648) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
PubChem CID101179648
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@]1(C)C[C@H](c2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C20H23NO3/c1-3-23-19(22)20(2)14-18(17-12-8-5-9-13-17)21(24-20)15-16-10-6-4-7-11-16/h4-13,18H,3,14-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyPJIHGOJTIVEWJT-QUCCMNQESA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2,3-diphenyl-1,2-oxazolidine-5-carboxylate
CID 330343
methyl (3R,5R)-5-[(1R,2S)-1-fluoro-2-phenylmethoxypropyl]-2-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 12102207
methyl (3S,5R)-5-[(1R,2S)-1-fluoro-2-phenylmethoxypropyl]-2-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 21580732
Ethyl 2-(diphenylmethyl)-3-[4-(trifluoromethyl)phenyl]isoxazolidine-5-carboxylate
CID 129842705
(3S,4R)-2-benzyl-4-methyl-3-phenyl-1,2-oxazolidin-5-one
CID 11402901
ethyl (3R,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate
CID 57900623
rac-(3R,4R)-1,4-Dibenzyl-3-fluoro-pyrrolidine-3-carboxylic acid ethyl ester
CID 68935190
ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate
CID 161062164
Methyl DL-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 11109207
ethyl (3R,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 10881912
ethyl (3R,4R)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 10979848
ethyl (3R,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11056031

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate (CID 101179648) is ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate is CCOC(=O)[C@]1(C)C[C@H](c2ccccc2)N(Cc2ccccc2)O1.
What is the InChIKey of ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate?
The InChIKey is PJIHGOJTIVEWJT-QUCCMNQESA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-23-19(22)20(2)14-18(17-12-8-5-9-13-17)21(24-20)15-16-10-6-4-7-11-16/h4-13,18H,3,14-15H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate?
ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 101179648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).