tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate

C12H20O4 — CID 125485895

IUPACtert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate
SMILESC[C@@H]1CC[C@H](C(=O)CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H20O4/c1-8-5-6-10(15-8)9(13)7-11(14)16-12(2,3)4/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyKZWHFFVOZPEZHD-PSASIEDQSA-N
MW228.29 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate

tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate (PubChem CID 125485895) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate
PubChem CID125485895
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate
SMILESC[C@@H]1CC[C@H](C(=O)CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H20O4/c1-8-5-6-10(15-8)9(13)7-11(14)16-12(2,3)4/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyKZWHFFVOZPEZHD-PSASIEDQSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[(5-methyloxolane-2-carbonyl)amino]propanoate
CID 81003461
2-(4-tert-butylphenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 114967922
tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate
CID 129072305
(2R)-5-methyloxolane-2-carboxylic acid
CID 58055098
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyloxolane-2-carboxamide
CID 86789765
5-methyl-N-[(1R,2R)-2-methylcyclopropyl]oxolane-2-carboxamide
CID 130671537
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl 3-oxo-3-(phosphanylamino)propanoate
CID 139519590
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
tert-butyl 4-[(2-methyloxan-4-yl)amino]-4-oxobutanoate
CID 106812356
tert-butyl 2-[(2-methyloxolan-3-yl)amino]acetate
CID 82718888
2-cyclopropyl-2-[(5-methyloxolane-2-carbonyl)amino]propanoic acid
CID 81324373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate (CID 125485895) is tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate is C[C@@H]1CC[C@H](C(=O)CC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate?
The InChIKey is KZWHFFVOZPEZHD-PSASIEDQSA-N. The full InChI is InChI=1S/C12H20O4/c1-8-5-6-10(15-8)9(13)7-11(14)16-12(2,3)4/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1.
What are the key properties of tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate?
tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate has a molecular weight of 228.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R,5R)-5-methyloxolan-2-yl]-3-oxopropanoate is sourced from PubChem (CID 125485895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).