benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate

C16H21NO4 — CID 57221945

IUPACbenzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-11-13(18)21-14(16(2,3)4)17(11)15(19)20-10-12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3/t11-,14-/m0/s1
InChIKeyXWNGAENLNFXAJT-FZMZJTMJSA-N
MW291.35 g/mol
LogP2.94
Rot. Bonds2

About benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 57221945) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID57221945
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-11-13(18)21-14(16(2,3)4)17(11)15(19)20-10-12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3/t11-,14-/m0/s1
InChIKeyXWNGAENLNFXAJT-FZMZJTMJSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10198836
benzyl (2S,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 146465305
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 154721106
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate
CID 167329234
benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155933508
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 167329222
benzyl (2S)-2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 57066025
benzyl 2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 54133253
benzyl 4-ethenyl-2-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 22400746
3-(2-methyl-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl)propanoic acid
CID 23252650
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate (CID 57221945) is benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate is C[C@H]1C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is XWNGAENLNFXAJT-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-13(18)21-14(16(2,3)4)17(11)15(19)20-10-12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57221945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).