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

C16H19NO4 — CID 11426269

IUPACbenzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESC=C1C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO4/c1-11-13(18)21-14(16(2,3)4)17(11)15(19)20-10-12-8-6-5-7-9-12/h5-9,14H,1,10H2,2-4H3/t14-/m0/s1
InChIKeyBRUAICKMSBGORT-AWEZNQCLSA-N
MW289.33 g/mol
LogP3.07
Rot. Bonds2

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

benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 11426269) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID11426269
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namebenzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESC=C1C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO4/c1-11-13(18)21-14(16(2,3)4)17(11)15(19)20-10-12-8-6-5-7-9-12/h5-9,14H,1,10H2,2-4H3/t14-/m0/s1
InChIKeyBRUAICKMSBGORT-AWEZNQCLSA-N
XLogP3.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate (CID 11426269) is benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate is C=C1C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is BRUAICKMSBGORT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-13(18)21-14(16(2,3)4)17(11)15(19)20-10-12-8-6-5-7-9-12/h5-9,14H,1,10H2,2-4H3/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-tert-butyl-4-methylidene-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11426269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).