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

C11H15NO4 — CID 141447381

IUPACtert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
SMILESC#CC[C@H]1C(=O)OCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15NO4/c1-5-6-8-9(13)15-7-12(8)10(14)16-11(2,3)4/h1,8H,6-7H2,2-4H3/t8-/m0/s1
InChIKeyFWKOJWHMLPBIBQ-QMMMGPOBSA-N
MW225.24 g/mol
LogP1.13
Rot. Bonds1

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

tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate (PubChem CID 141447381) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
PubChem CID141447381
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nametert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
SMILESC#CC[C@H]1C(=O)OCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15NO4/c1-5-6-8-9(13)15-7-12(8)10(14)16-11(2,3)4/h1,8H,6-7H2,2-4H3/t8-/m0/s1
InChIKeyFWKOJWHMLPBIBQ-QMMMGPOBSA-N
XLogP1.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-tert-Butyloxycarbonyl4-isopropyl-1,3-oxazolidin-5-one
CID 10998777
(4S)-N-tert-butoxycarbonyl-4-methyl-5-oxazolidinone
CID 12084899
Tert-butyl 2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
CID 91987653
tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
CID 135053868
4-Propan-2-yl-3-prop-2-ynyl-1,3-oxazolidine-2,5-dione
CID 20461186
CID 22218639
CID 22218639
Methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 59876258
methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122695045
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916781
Tert-butyl 5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate
CID 141961558
methyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 170726340
Tert-butyl 2-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 16724033

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate (CID 141447381) is tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate is C#CC[C@H]1C(=O)OCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FWKOJWHMLPBIBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO4/c1-5-6-8-9(13)15-7-12(8)10(14)16-11(2,3)4/h1,8H,6-7H2,2-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 141447381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).