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

C11H13NO5 — CID 135053868

IUPACtert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
SMILESC#CC[C@H]1C(=O)OC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H13NO5/c1-5-6-7-8(13)16-9(14)12(7)10(15)17-11(2,3)4/h1,7H,6H2,2-4H3/t7-/m0/s1
InChIKeyBSFTVNKWNWXXER-ZETCQYMHSA-N
MW239.23 g/mol
LogP1.29
Rot. Bonds1

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

tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135053868) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
PubChem CID135053868
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Nametert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
SMILESC#CC[C@H]1C(=O)OC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H13NO5/c1-5-6-7-8(13)16-9(14)12(7)10(15)17-11(2,3)4/h1,7H,6H2,2-4H3/t7-/m0/s1
InChIKeyBSFTVNKWNWXXER-ZETCQYMHSA-N
XLogP1.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl (4S)-4-isopropyl-2,5-dioxo-1,3-oxazolidin-3-carboxylate
CID 11064599
Tert-butyl 2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
CID 91987653
(S)-tert-Butyl 4-methyl-2,5-dioxooxazolidine-3-carboxylate
CID 10976834
(S)-tert-Butyl 4-isopropyl-2,5-dioxooxazolidine-3-carboxylate
CID 11492461
tert-butyl (4R)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 11770651
4-Propan-2-yl-3-prop-2-ynyl-1,3-oxazolidine-2,5-dione
CID 20461186
tert-butyl (4S)-5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
CID 141447381
Tert-butyl 4-methyl-2,5-dioxo-oxazolidine-3-carboxylate
CID 14778047
tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate
CID 102204051
tert-butyl (4R)-4-methyl-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 112547259
Tert-butyl 5-oxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
CID 175669533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate (CID 135053868) is tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate is C#CC[C@H]1C(=O)OC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BSFTVNKWNWXXER-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO5/c1-5-6-7-8(13)16-9(14)12(7)10(15)17-11(2,3)4/h1,7H,6H2,2-4H3/t7-/m0/s1.
What are the key properties of tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 239.23 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135053868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).