methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate

C15H23NO6 — CID 10757551

IUPACmethyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)/C=C/C(=O)N1[C@H](C(=O)OC)CO[C@@H]1C(C)(C)C
InChIInChI=1S/C15H23NO6/c1-6-21-12(18)8-7-11(17)16-10(13(19)20-5)9-22-14(16)15(2,3)4/h7-8,10,14H,6,9H2,1-5H3/b8-7+/t10-,14+/m0/s1
InChIKeyFZTOEOCWJCYBAG-BUNBQRAMSA-N
MW313.35 g/mol
LogP0.88
Rot. Bonds4

About methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate

methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate (PubChem CID 10757551) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate
PubChem CID10757551
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namemethyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)/C=C/C(=O)N1[C@H](C(=O)OC)CO[C@@H]1C(C)(C)C
InChIInChI=1S/C15H23NO6/c1-6-21-12(18)8-7-11(17)16-10(13(19)20-5)9-22-14(16)15(2,3)4/h7-8,10,14H,6,9H2,1-5H3/b8-7+/t10-,14+/m0/s1
InChIKeyFZTOEOCWJCYBAG-BUNBQRAMSA-N
XLogP0.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate (CID 10757551) is methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate is CCOC(=O)/C=C/C(=O)N1[C@H](C(=O)OC)CO[C@@H]1C(C)(C)C.
What is the InChIKey of methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is FZTOEOCWJCYBAG-BUNBQRAMSA-N. The full InChI is InChI=1S/C15H23NO6/c1-6-21-12(18)8-7-11(17)16-10(13(19)20-5)9-22-14(16)15(2,3)4/h7-8,10,14H,6,9H2,1-5H3/b8-7+/t10-,14+/m0/s1.
What are the key properties of methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate?
methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-tert-butyl-3-[(E)-4-ethoxy-4-oxobut-2-enoyl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 10757551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).