tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate

C12H22O2 — CID 88949902

IUPACtert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate
SMILES[2H]C1([2H])C([2H])([2H])C([2H])(CC(C)C(=O)OC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C12H22O2/c1-9(8-10-6-5-7-10)11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3/i5D2,6D2,7D2,10D
InChIKeyQXQOFEHXJAFMAW-SVJNQFIOSA-N
MW205.35 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate

tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate (PubChem CID 88949902) has the molecular formula C12H22O2 and a molecular weight of 205.35 g/mol. Its IUPAC name is tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate
PubChem CID88949902
Molecular FormulaC12H22O2
Molecular Weight205.35 g/mol
Exact Mass205.21
IUPAC Nametert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate
SMILES[2H]C1([2H])C([2H])([2H])C([2H])(CC(C)C(=O)OC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C12H22O2/c1-9(8-10-6-5-7-10)11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3/i5D2,6D2,7D2,10D
InChIKeyQXQOFEHXJAFMAW-SVJNQFIOSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate 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 2,4,4-trimethylpentanoate
CID 89244409
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
tert-butyl (2S)-4-hydrazinyl-2-methylbutanoate
CID 118703214
tert-butyl 3-(tert-butylamino)-2-methylpropanoate
CID 46318602
tert-butyl 4-hydrazinyl-2-methylbutanoate;hydrochloride
CID 118703211
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
(2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate
CID 140883558
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
2-methylbutan-2-yl 2-methyl-3-(oxiran-2-yl)propanoate
CID 155484065
tert-butyl (E)-2-methylnon-6-enoate
CID 163879727
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate?
The IUPAC name of tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate (CID 88949902) is tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate is [2H]C1([2H])C([2H])([2H])C([2H])(CC(C)C(=O)OC(C)(C)C)C1([2H])[2H].
What is the InChIKey of tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate?
The InChIKey is QXQOFEHXJAFMAW-SVJNQFIOSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(8-10-6-5-7-10)11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3/i5D2,6D2,7D2,10D.
What are the key properties of tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate?
tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate has a molecular weight of 205.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-2-methylpropanoate is sourced from PubChem (CID 88949902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).