tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate

C11H17NO5 — CID 11064599

IUPACtert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H]1C(=O)OC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO5/c1-6(2)7-8(13)16-9(14)12(7)10(15)17-11(3,4)5/h6-7H,1-5H3/t7-/m0/s1
InChIKeyRTIIPUBJZYTAMU-ZETCQYMHSA-N
MW243.26 g/mol
LogP1.92
Rot. Bonds1

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

tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate (PubChem CID 11064599) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
PubChem CID11064599
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nametert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H]1C(=O)OC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO5/c1-6(2)7-8(13)16-9(14)12(7)10(15)17-11(3,4)5/h6-7H,1-5H3/t7-/m0/s1
InChIKeyRTIIPUBJZYTAMU-ZETCQYMHSA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Boc-N-methyl-L-valine
CID 7010608
Boc-N-Me-Dl-Val-Oh
CID 4003029
(4S)-N-tert-Butyloxycarbonyl4-isopropyl-1,3-oxazolidin-5-one
CID 10998777
(4S)-N-tert-butoxycarbonyl-4-methyl-5-oxazolidinone
CID 12084899
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 101053580
fluoro (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 156509256
Methyl n-(tert-butoxycarbonyl)-n-methylvalinate
CID 282056
N-Boc-N-methyl-L-valine methyl ester
CID 15655826
tert-butyl (4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 15426266
5-Oxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylic acid
CID 22601133
Tert-butyl 2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
CID 91987653
tert-butyl (4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 134890169

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate (CID 11064599) is tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate is CC(C)[C@H]1C(=O)OC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RTIIPUBJZYTAMU-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17NO5/c1-6(2)7-8(13)16-9(14)12(7)10(15)17-11(3,4)5/h6-7H,1-5H3/t7-/m0/s1.
What are the key properties of tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 1.92, 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-propan-2-yl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11064599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).