(2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one

C21H24ClNO2 — CID 139191918

IUPAC(2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one
SMILESCC[C@@]1(c2ccc(Cl)cc2)C(=O)O[C@@H](c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C21H24ClNO2/c1-5-21(16-11-13-17(22)14-12-16)19(24)25-18(23(21)20(2,3)4)15-9-7-6-8-10-15/h6-14,18H,5H2,1-4H3/t18-,21+/m0/s1
InChIKeyVNWYQSFMRRFNGZ-GHTZIAJQSA-N
MW357.88 g/mol
LogP5.30
Rot. Bonds3

About (2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one

(2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one (PubChem CID 139191918) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is (2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one.

Molecular Properties

Compound Name(2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one
PubChem CID139191918
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name(2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one
SMILESCC[C@@]1(c2ccc(Cl)cc2)C(=O)O[C@@H](c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C21H24ClNO2/c1-5-21(16-11-13-17(22)14-12-16)19(24)25-18(23(21)20(2,3)4)15-9-7-6-8-10-15/h6-14,18H,5H2,1-4H3/t18-,21+/m0/s1
InChIKeyVNWYQSFMRRFNGZ-GHTZIAJQSA-N
XLogP5.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-Benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
CID 44533091
Benzyl 1-acetyl-2-(4-chlorobenzyl)pyrrolidine-2-carboxylate
CID 46884647
2-Chlorobenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884835
3-Chlorobenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884836
4-Chlorobenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884869
1-Phenyl-2-(pyrrolidin-1-yl)ethyl 4-chlorobenzoate--hydrogen chloride (1/1)
CID 3066307
benzyl (2R,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 53773313
Methyl 2-(4-chlorophenyl)-2-morpholin-4-ylacetate
CID 71475171
benzyl 2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetate
CID 66648533
Benzyl 2-(3-fluoropyrrolidin-1-yl)-2-phenylacetate
CID 66648534
Ethyl 3-[3-benzyl-5-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-difluoropropanoate
CID 141503480
(2R,4S,5S)-2-(4-chlorophenyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 817664

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one?
The IUPAC name of (2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one (CID 139191918) is (2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one.
What is the SMILES notation for (2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one?
The canonical SMILES for (2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one is CC[C@@]1(c2ccc(Cl)cc2)C(=O)O[C@@H](c2ccccc2)N1C(C)(C)C.
What is the InChIKey of (2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one?
The InChIKey is VNWYQSFMRRFNGZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-5-21(16-11-13-17(22)14-12-16)19(24)25-18(23(21)20(2,3)4)15-9-7-6-8-10-15/h6-14,18H,5H2,1-4H3/t18-,21+/m0/s1.
What are the key properties of (2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one?
(2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one has a molecular weight of 357.88 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one is sourced from PubChem (CID 139191918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).