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

C8H13ClO2 — CID 10654873

IUPAC(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@]1(C)Cl
InChIInChI=1S/C8H13ClO2/c1-7(2,3)5-8(4,9)6(10)11-5/h5H,1-4H3/t5-,8-/m0/s1
InChIKeyYYMVMDDZDDJTAJ-XNCJUZBTSA-N
MW176.64 g/mol
LogP1.96
Rot. Bonds

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

(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one (PubChem CID 10654873) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is (3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one
PubChem CID10654873
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@]1(C)Cl
InChIInChI=1S/C8H13ClO2/c1-7(2,3)5-8(4,9)6(10)11-5/h5H,1-4H3/t5-,8-/m0/s1
InChIKeyYYMVMDDZDDJTAJ-XNCJUZBTSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-tert-butyl-4-ethyl-4-methyl-1,3-dioxolan-2-one
CID 89206790
4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one
CID 129073905
3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one
CID 11095248
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(3aR,6R,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 126687330
3,4-ditert-butyl-3-methyloxolane-2,5-dione
CID 134260914
(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione
CID 102182327
6-tert-butyl-5,5-dimethylmorpholin-3-one
CID 121207446
(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
CID 58446547
(3aS,6S,6aS,9aR,9bS)-6a-chloro-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14466138
(2R)-2-tert-butyl-6,6-dimethyl-1,3-dioxan-4-one
CID 14114159

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one?
The IUPAC name of (3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one (CID 10654873) is (3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one.
What is the SMILES notation for (3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one?
The canonical SMILES for (3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one is CC(C)(C)[C@@H]1OC(=O)[C@@]1(C)Cl.
What is the InChIKey of (3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one?
The InChIKey is YYMVMDDZDDJTAJ-XNCJUZBTSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-7(2,3)5-8(4,9)6(10)11-5/h5H,1-4H3/t5-,8-/m0/s1.
What are the key properties of (3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one?
(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one has a molecular weight of 176.64 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one is sourced from PubChem (CID 10654873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).