(3R,4S)-4-tert-butyl-3-methyloxetan-2-one

C8H14O2 — CID 13024582

IUPAC(3R,4S)-4-tert-butyl-3-methyloxetan-2-one
SMILESC[C@H]1C(=O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C8H14O2/c1-5-6(8(2,3)4)10-7(5)9/h5-6H,1-4H3/t5-,6+/m1/s1
InChIKeyHDUPGKLMPBTASR-RITPCOANSA-N
MW142.20 g/mol
LogP1.59
Rot. Bonds

About (3R,4S)-4-tert-butyl-3-methyloxetan-2-one

(3R,4S)-4-tert-butyl-3-methyloxetan-2-one (PubChem CID 13024582) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3R,4S)-4-tert-butyl-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-tert-butyl-3-methyloxetan-2-one
PubChem CID13024582
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3R,4S)-4-tert-butyl-3-methyloxetan-2-one
SMILESC[C@H]1C(=O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C8H14O2/c1-5-6(8(2,3)4)10-7(5)9/h5-6H,1-4H3/t5-,6+/m1/s1
InChIKeyHDUPGKLMPBTASR-RITPCOANSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-tert-butyl-3-methyloxetan-2-one
CID 13024580
(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
CID 58446547
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one
CID 14780946
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
4,5,6-tritert-butyl-3-propan-2-yloxan-2-one
CID 130271508
(3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one
CID 134889492
4-tert-butyl-3-phenylsulfanyloxetan-2-one
CID 12552473
(3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one
CID 11777608

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-tert-butyl-3-methyloxetan-2-one?
The IUPAC name of (3R,4S)-4-tert-butyl-3-methyloxetan-2-one (CID 13024582) is (3R,4S)-4-tert-butyl-3-methyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-tert-butyl-3-methyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-tert-butyl-3-methyloxetan-2-one is C[C@H]1C(=O)O[C@@H]1C(C)(C)C.
What is the InChIKey of (3R,4S)-4-tert-butyl-3-methyloxetan-2-one?
The InChIKey is HDUPGKLMPBTASR-RITPCOANSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-6(8(2,3)4)10-7(5)9/h5-6H,1-4H3/t5-,6+/m1/s1.
What are the key properties of (3R,4S)-4-tert-butyl-3-methyloxetan-2-one?
(3R,4S)-4-tert-butyl-3-methyloxetan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-tert-butyl-3-methyloxetan-2-one is sourced from PubChem (CID 13024582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).