ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate

C21H23NO5 — CID 70162812

IUPACethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@H]1OC(OCC)N(C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO5/c1-3-25-20(24)18-17(15-11-7-5-8-12-15)22(21(27-18)26-4-2)19(23)16-13-9-6-10-14-16/h5-14,17-18,21H,3-4H2,1-2H3/t17-,18-,21?/m0/s1
InChIKeyNACZPCABHQEJJM-GAOSQQNJSA-N
MW369.42 g/mol
LogP3.15
Rot. Bonds6

About ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate

ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate (PubChem CID 70162812) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate
PubChem CID70162812
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Nameethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@H]1OC(OCC)N(C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO5/c1-3-25-20(24)18-17(15-11-7-5-8-12-15)22(21(27-18)26-4-2)19(23)16-13-9-6-10-14-16/h5-14,17-18,21H,3-4H2,1-2H3/t17-,18-,21?/m0/s1
InChIKeyNACZPCABHQEJJM-GAOSQQNJSA-N
XLogP3.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-3-benzoyl-2-methoxy-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 57054963
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
(4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 69035777
ethyl (4R,5R)-3,4-diphenyl-1,3-oxazolidine-5-carboxylate
CID 102320644
[(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate
CID 24775220
ethyl (2R,3S,5R)-3-hydroxy-5-phenyloxolane-2-carboxylate
CID 10513963
ethyl 2,2-dimethyl-3,4-diphenyl-1,3-oxazolidine-5-carboxylate
CID 101100107
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
(4R,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 126963434
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate
CID 100925046

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate (CID 70162812) is ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate is CCOC(=O)[C@H]1OC(OCC)N(C(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate?
The InChIKey is NACZPCABHQEJJM-GAOSQQNJSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-25-20(24)18-17(15-11-7-5-8-12-15)22(21(27-18)26-4-2)19(23)16-13-9-6-10-14-16/h5-14,17-18,21H,3-4H2,1-2H3/t17-,18-,21?/m0/s1.
What are the key properties of ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate?
ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 70162812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).