trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate

C11H18O3 — CID 135036768

IUPACtrans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C2OC2(C)C)C1(C)C
InChIInChI=1S/C11H18O3/c1-10(2)6(7(10)9(12)13-5)8-11(3,4)14-8/h6-8H,1-5H3/t6-,7-,8?/m1/s1
InChIKeyVLKGMBWEIUZZQB-GCJDJSOWSA-N
MW198.26 g/mol
LogP1.61
Rot. Bonds2

About trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 135036768) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID135036768
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametrans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C2OC2(C)C)C1(C)C
InChIInChI=1S/C11H18O3/c1-10(2)6(7(10)9(12)13-5)8-11(3,4)14-8/h6-8H,1-5H3/t6-,7-,8?/m1/s1
InChIKeyVLKGMBWEIUZZQB-GCJDJSOWSA-N
XLogP1.61
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-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

Methyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 72765498
(+/-)-tert-Butyl 2-(5-oxotetrahydrofuran-2-yl)cyclopropanecarboxylate
CID 49831088
7-Methyl-4-(2-methyloxiran-2-yl)oxepan-2-one
CID 71359561
Ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate
CID 91081094
Ethyl 3-methyl-3-[3-(2-methylpropyl)oxiran-2-yl]butanoate
CID 91603860
cis-ethyl (1S,3R)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 101207211
trans-ethyl (1R,3R)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134864979
trans-ethyl (1R,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 134865011
(1R,4R,6R,7S,9R,11R,12S,18R)-4,7,12,18-tetramethyl-5,10,14,19-tetraoxatetracyclo[16.1.0.04,6.09,11]nonadecan-15-one
CID 134882918
cis-methyl (1R,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 134892065
cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 135036853
Cyclopropanecarboxylic Acid, 3-(2-methoxy-2-methylpropyl)-2,2-dimethyl-, Methyl Ester
CID 178959

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate (CID 135036768) is trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@H](C2OC2(C)C)C1(C)C.
What is the InChIKey of trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VLKGMBWEIUZZQB-GCJDJSOWSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2)6(7(10)9(12)13-5)8-11(3,4)14-8/h6-8H,1-5H3/t6-,7-,8?/m1/s1.
What are the key properties of trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 135036768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).