tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate

C15H19NO4S — CID 134959951

IUPACtert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate
SMILESC=CC[C@]1(c2ccsc2)CN(C(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C15H19NO4S/c1-5-7-15(11-6-8-21-9-11)10-16(20-12(15)17)13(18)19-14(2,3)4/h5-6,8-9H,1,7,10H2,2-4H3/t15-/m1/s1
InChIKeyQBOZFQVTNFXPJH-OAHLLOKOSA-N
MW309.39 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate

tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate (PubChem CID 134959951) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate
PubChem CID134959951
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Nametert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate
SMILESC=CC[C@]1(c2ccsc2)CN(C(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C15H19NO4S/c1-5-7-15(11-6-8-21-9-11)10-16(20-12(15)17)13(18)19-14(2,3)4/h5-6,8-9H,1,7,10H2,2-4H3/t15-/m1/s1
InChIKeyQBOZFQVTNFXPJH-OAHLLOKOSA-N
XLogP3.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate (CID 134959951) is tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate is C=CC[C@]1(c2ccsc2)CN(C(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate?
The InChIKey is QBOZFQVTNFXPJH-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-5-7-15(11-6-8-21-9-11)10-16(20-12(15)17)13(18)19-14(2,3)4/h5-6,8-9H,1,7,10H2,2-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate?
tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-oxo-4-prop-2-enyl-4-thiophen-3-yl-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 134959951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).