tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate

C16H28O4 — CID 101372918

IUPACtert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate
SMILESCCC[C@@H]1O[C@H](C(C)C)CC(=O)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-7-8-12-14(15(18)20-16(4,5)6)11(17)9-13(19-12)10(2)3/h10,12-14H,7-9H2,1-6H3/t12-,13-,14+/m0/s1
InChIKeyNTJQTVUGMKKRGJ-MELADBBJSA-N
MW284.40 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate

tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate (PubChem CID 101372918) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate
PubChem CID101372918
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nametert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate
SMILESCCC[C@@H]1O[C@H](C(C)C)CC(=O)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-7-8-12-14(15(18)20-16(4,5)6)11(17)9-13(19-12)10(2)3/h10,12-14H,7-9H2,1-6H3/t12-,13-,14+/m0/s1
InChIKeyNTJQTVUGMKKRGJ-MELADBBJSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate 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 (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
CID 156750169
tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70276804
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
CID 175957465
CID 175957465
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
4-propan-2-yl-5-propyloxolan-2-one
CID 86109593
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 170903619
tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 118529940
2-methoxy-6-propan-2-yloxan-4-one
CID 130030875
tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate
CID 169228635
tert-butyl 2,2-dimethyl-6-propan-2-ylmorpholine-4-carboxylate
CID 171593485

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate?
The IUPAC name of tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate (CID 101372918) is tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate is CCC[C@@H]1O[C@H](C(C)C)CC(=O)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate?
The InChIKey is NTJQTVUGMKKRGJ-MELADBBJSA-N. The full InChI is InChI=1S/C16H28O4/c1-7-8-12-14(15(18)20-16(4,5)6)11(17)9-13(19-12)10(2)3/h10,12-14H,7-9H2,1-6H3/t12-,13-,14+/m0/s1.
What are the key properties of tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate?
tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate is sourced from PubChem (CID 101372918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).