tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate

C12H18O5 — CID 58491678

IUPACtert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate
SMILESCC(C)(C)OC(=O)CCC(=O)[C@@H]1CCC(=O)O1
InChIInChI=1S/C12H18O5/c1-12(2,3)17-11(15)6-4-8(13)9-5-7-10(14)16-9/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyANFZVZNCFAKZGN-VIFPVBQESA-N
MW242.27 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate

tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate (PubChem CID 58491678) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate
PubChem CID58491678
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nametert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate
SMILESCC(C)(C)OC(=O)CCC(=O)[C@@H]1CCC(=O)O1
InChIInChI=1S/C12H18O5/c1-12(2,3)17-11(15)6-4-8(13)9-5-7-10(14)16-9/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyANFZVZNCFAKZGN-VIFPVBQESA-N
XLogP1.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-undecanoyloxolan-2-one
CID 10800956
methyl 5-oxooxolane-2-carboxylate
CID 558879
tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 66985849
tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate
CID 175802366
4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate
CID 122487311
6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate
CID 59519855
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoate
CID 106707504
tert-butyl 4-cyclopropyl-4-(methylamino)butanoate
CID 58488469
tert-butyl 4-(cyclobutylamino)-4-oxobutanoate
CID 106707367
tert-butyl 2-(2,3-dioxocyclopentyl)acetate
CID 91496821
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate?
The IUPAC name of tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate (CID 58491678) is tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate.
What is the SMILES notation for tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate?
The canonical SMILES for tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate is CC(C)(C)OC(=O)CCC(=O)[C@@H]1CCC(=O)O1.
What is the InChIKey of tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate?
The InChIKey is ANFZVZNCFAKZGN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2,3)17-11(15)6-4-8(13)9-5-7-10(14)16-9/h9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate?
tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate has a molecular weight of 242.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate is sourced from PubChem (CID 58491678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).